N-(5-chloro-2-methoxyphenyl)-3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 461638
• 分子式: C24H31ClN2O3
• 平均质量: 430.96754
• 单一同位素质量: 430.20232054
• SMILES: c1(NC(=O)CCC2CN(Cc3cc(c(cc3)OC)C)CCC2)cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)CCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C24H31ClN2O3/c1-17-13-19(6-9-22(17)29-2)16-27-12-4-5-18(15-27)7-11-24(28)26-21-14-20(25)8-10-23(21)30-3/h6,8-10,13-14,18H,4-5,7,11-12,15-16H2,1-3H3,(H,26,28)
• InChIKey: UEBKEODAAMTWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-[1-(4-methoxy-3-methylbenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.302613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8189541
• LogD (pH = 7.4): 3.477174
• Log P: 4.9353027
• 摩尔折射率: 123.1314 cm^3
• 极化性: 47.147587 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -5.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6