N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cycloheptanecarboxamide

• ChemBase ID: 371817
• Molecular Formular: C28H39N3O
• Molecular Mass: 433.62876
• Monoisotopic Mass: 433.30931288
• SMILES: N(C(=O)C1CCCCCC1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCCCCC1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H39N3O/c1-23-9-6-7-13-27(23)22-30-17-14-24(15-18-30)20-31(21-25-10-8-16-29-19-25)28(32)26-11-4-2-3-5-12-26/h6-10,13,16,19,24,26H,2-5,11-12,14-15,17-18,20-22H2,1H3
• InChIKey: PGOZTJBWKJSHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cycloheptanecarboxamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)cycloheptanecarboxamide
• Synonyms: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)cycloheptanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8425051
• LogD (pH = 7.4): 3.3980265
• Log P: 5.207237
• Molar Refractivity: 132.4411 cm^3
• Polarizability: 51.5633 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.97
• LOG S: -5.11
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7