N-[(3-chlorophenyl)methyl]-3-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 443096
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: c1(CN2CCC(CCC(=O)NCc3cc(Cl)ccc3)CC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl)O
• InChI: InChI=1S/C23H29ClN2O3/c1-29-22-7-3-6-21(27)20(22)16-26-12-10-17(11-13-26)8-9-23(28)25-15-18-4-2-5-19(24)14-18/h2-7,14,17,27H,8-13,15-16H2,1H3,(H,25,28)
• InChIKey: KOCLSXVAYWZCLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-4-yl}propanamide
• 别名: N-(3-chlorobenzyl)-3-[1-(2-hydroxy-6-methoxybenzyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.257552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6560033
• LogD (pH = 7.4): 2.152211
• Log P: 2.9189239
• 摩尔折射率: 116.7391 cm^3
• 极化性: 45.32238 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 4.04
• LOG S: -4.39
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7