N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 383676
• Molecular Formular: C27H37N3O2
• Molecular Mass: 435.60158
• Monoisotopic Mass: 435.28857744
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C27H37N3O2/c1-32-26-13-5-8-22(16-26)17-27(31)30(19-23-9-6-14-28-18-23)21-24-10-7-15-29(20-24)25-11-3-2-4-12-25/h5-6,8-9,13-14,16,18,24-25H,2-4,7,10-12,15,17,19-21H2,1H3
• InChIKey: NHSRAIHUOTVPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: N-[(1-cyclohexylpiperidin-3-yl)methyl]-2-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: N-[(1-cyclohexyl-3-piperidinyl)methyl]-2-(3-methoxyphenyl)-N-(3-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4022787
• LogD (pH = 7.4): 1.3611659
• Log P: 3.9287672
• Molar Refractivity: 129.0846 cm^3
• Polarizability: 50.4505 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.52
• LOG S: -3.86
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7