{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 314618
• Molecular Formular: C25H39N3O
• Molecular Mass: 397.59666
• Monoisotopic Mass: 397.30931288
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccncc1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C25H39N3O/c1-25(2)23-5-4-22(24(25)16-23)19-28(17-20-6-10-26-11-7-20)18-21-8-12-27(13-9-21)14-15-29-3/h4,6-7,10-11,21,23-24H,5,8-9,12-19H2,1-3H3/t23-,24-/m0/s1
• InChIKey: CEUAKCLVIBWVLS-ZEQRLZLVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• Synonyms: 1-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4242134
• LogD (pH = 7.4): -0.524384
• Log P: 3.176869
• Molar Refractivity: 121.9921 cm^3
• Polarizability: 47.60974 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.36
• LOG S: -1.93
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 8