(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(3-methoxyphenyl)methyl]piperidin-4-yl)methanol

• ChemBase ID: 367638
• Molecular Formular: C24H35NO2
• Molecular Mass: 369.5402
• Monoisotopic Mass: 369.26677937
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(Cc2cc(OC)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H35NO2/c1-23(2)20-8-7-19(22(23)14-20)16-25-11-9-24(17-26,10-12-25)15-18-5-4-6-21(13-18)27-3/h4-7,13,20,22,26H,8-12,14-17H2,1-3H3/t20-,22-/m0/s1
• InChIKey: LGNHQCPGFAVBQG-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(3-methoxyphenyl)methyl]piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(3-methoxyphenyl)methyl]piperidin-4-yl)methanol
• Synonyms: [1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(3-methoxybenzyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42181748
• LogD (pH = 7.4): 1.7067829
• Log P: 3.8069994
• Molar Refractivity: 112.3234 cm^3
• Polarizability: 43.817703 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.76
• LOG S: -3.72
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5