N-{1-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylpyridine-2-carboxamide

• ChemBase ID: 604356
• Molecular Formular: C31H41N3O2
• Molecular Mass: 487.67614
• Monoisotopic Mass: 487.31987757
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(C(=O)CCC2CCCCC2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1)CCC1CCCCC1
• InChI: InChI=1S/C31H41N3O2/c35-30(17-14-24-9-3-1-4-10-24)33-21-18-26(19-22-33)29(23-25-11-5-2-6-12-25)34(27-15-16-27)31(36)28-13-7-8-20-32-28/h2,5-8,11-13,20,24,26-27,29H,1,3-4,9-10,14-19,21-23H2
• InChIKey: DLWHYGOUFPPPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylpyridine-2-carboxamide
• IUPAC Traditional name: N-{1-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-2-phenylethyl}-N-cyclopropylpyridine-2-carboxamide
• Synonyms: N-{1-[1-(3-cyclohexylpropanoyl)-4-piperidinyl]-2-phenylethyl}-N-cyclopropyl-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.43884
• LogD (pH = 7.4): 5.4388556
• Log P: 5.4388556
• Molar Refractivity: 143.5685 cm^3
• Polarizability: 55.881912 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.19
• LOG S: -5.71
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 9