methyl({1-[1-(oxolane-3-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 850833
• Molecular Formular: C25H33N3O2
• Molecular Mass: 407.54842
• Monoisotopic Mass: 407.25727731
• SMILES: C(=O)(N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1)C1COCC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)C1COCC1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H33N3O2/c1-27(18-21-7-12-26-13-8-21)24(17-20-5-3-2-4-6-20)22-9-14-28(15-10-22)25(29)23-11-16-30-19-23/h2-8,12-13,22-24H,9-11,14-19H2,1H3
• InChIKey: FSZZHTUPVFDRQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({1-[1-(oxolane-3-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: methyl({1-[1-(oxolane-3-carbonyl)piperidin-4-yl]-2-phenylethyl})(pyridin-4-ylmethyl)amine
• Synonyms: N-methyl-2-phenyl-N-(4-pyridinylmethyl)-1-[1-(tetrahydro-3-furanylcarbonyl)-4-piperidinyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7989019
• LogD (pH = 7.4): 0.390216
• Log P: 2.6165173
• Molar Refractivity: 120.0176 cm^3
• Polarizability: 46.70261 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -1.72
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7