N-cyclohexyl-3-[(2-methyl-4-phenylpyridin-3-yl)formamido]propanamide

• ChemBase ID: 707523
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(C(=O)NCCC(=O)NC2CCCCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-16-21(19(12-14-23-16)17-8-4-2-5-9-17)22(27)24-15-13-20(26)25-18-10-6-3-7-11-18/h2,4-5,8-9,12,14,18H,3,6-7,10-11,13,15H2,1H3,(H,24,27)(H,25,26)
• InChIKey: ZRQIORZIOMRMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[(2-methyl-4-phenylpyridin-3-yl)formamido]propanamide
• IUPAC Traditional name: N-cyclohexyl-3-[(2-methyl-4-phenylpyridin-3-yl)formamido]propanamide
• Synonyms: N-[3-(cyclohexylamino)-3-oxopropyl]-2-methyl-4-phenylnicotinamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.4317563
• LogD (pH = 7.4): 2.5379329
• Log P: 2.5394852
• Molar Refractivity: 106.121 cm^3
• Polarizability: 42.04287 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.690042
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 3.13
• LOG S: -4.54
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2