N-cyclopropyl-N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase ID: 591659
• Molecular Formular: C31H37N3O2
• Molecular Mass: 483.64438
• Monoisotopic Mass: 483.28857744
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2c(OCC)cccc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: CCOc1ccccc1CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C31H37N3O2/c1-2-36-30-14-7-6-12-26(30)23-33-20-17-25(18-21-33)29(22-24-10-4-3-5-11-24)34(27-15-16-27)31(35)28-13-8-9-19-32-28/h3-14,19,25,27,29H,2,15-18,20-23H2,1H3
• InChIKey: WLHWVCFXNAWMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-(1-{1-[(2-ethoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• Synonyms: N-cyclopropyl-N-{1-[1-(2-ethoxybenzyl)-4-piperidinyl]-2-phenylethyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.635031
• LogD (pH = 7.4): 4.4040866
• Log P: 5.388899
• Molar Refractivity: 144.7434 cm^3
• Polarizability: 56.16563 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.65
• LOG S: -4.61
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8