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

• ChemBase编号: 707523
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[(2-methyl-4-phenylpyridin-3-yl)formamido]propanamide
• IUPAC传统名: N-cyclohexyl-3-[(2-methyl-4-phenylpyridin-3-yl)formamido]propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-2-methyl-4-phenylnicotinamide (non-preferred name)

理论计算性质

JChem

• LogD (pH = 5.5): 2.4317563
• LogD (pH = 7.4): 2.5379329
• Log P: 2.5394852
• 摩尔折射率: 106.121 cm^3
• 极化性: 42.04287 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.690042
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 3.13
• LOG S: -4.54
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2