N-(4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenyl)acetamide

• ChemBase编号: 647827
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(CC(CN(Cc2ccc(NC(=O)C)cc2)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C25H35N3O2/c1-20(29)26-24-10-6-22(7-11-24)17-27(2)18-23-5-4-15-28(19-23)16-14-21-8-12-25(30-3)13-9-21/h6-13,23H,4-5,14-19H2,1-3H3,(H,26,29)
• InChIKey: PKHZGEUENIKUKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]methyl}phenyl)acetamide
• 别名: N-(4-{[({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0876377
• LogD (pH = 7.4): 0.5447339
• Log P: 3.5367796
• 摩尔折射率: 125.4648 cm^3
• 极化性: 48.001167 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.65
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8