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

• ChemBase编号: 426297
• 分子式: C23H36ClN3O3
• 平均质量: 438.00324
• 单一同位素质量: 437.24451971
• SMILES: c1(c(cc(c(c1)OC)O)Cl)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)CCC(=O)N(C2CCN(CC2)C)C)c(cc1O)Cl
• InChI: InChI=1S/C23H36ClN3O3/c1-25-11-8-19(9-12-25)26(2)23(29)7-6-17-5-4-10-27(15-17)16-18-13-22(30-3)21(28)14-20(18)24/h13-14,17,19,28H,4-12,15-16H2,1-3H3
• InChIKey: IQFGQPDIFWZDQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.27288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5325289
• LogD (pH = 7.4): 0.8889992
• Log P: 2.1387432
• 摩尔折射率: 122.3973 cm^3
• 极化性: 47.587856 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.55
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6