N-{4-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenyl}acetamide

• ChemBase编号: 533823
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: N(Cc1ccc(NC(=O)C)cc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1)NC(=O)C)Cc1ccncc1
• InChI: InChI=1S/C24H34N4O2/c1-20(29)26-24-5-3-21(4-6-24)17-28(18-22-7-11-25-12-8-22)19-23-9-13-27(14-10-23)15-16-30-2/h3-8,11-12,23H,9-10,13-19H2,1-2H3,(H,26,29)
• InChIKey: DCJIVUAXUNPLJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3753877
• LogD (pH = 7.4): -1.2684726
• Log P: 2.099585
• 摩尔折射率: 123.232 cm^3
• 极化性: 47.17831 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.8
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9