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

• ChemBase编号: 605741
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(CCc2ccc(cc2)OC)CCC(CN(Cc2ccc(NC(=O)C)cc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C25H35N3O2/c1-20(29)26-24-8-4-22(5-9-24)18-27(2)19-23-13-16-28(17-14-23)15-12-21-6-10-25(30-3)11-7-21/h4-11,23H,12-19H2,1-3H3,(H,26,29)
• InChIKey: KTYHHBARXDOVLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0537424
• LogD (pH = 7.4): -0.31693277
• Log P: 3.4952228
• 摩尔折射率: 125.5636 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