2-(dimethylamino)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 368516
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: C(=O)(N(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1)CN(C)C
• Canonical SMILES: CN(CC(=O)N(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C)C
• InChI: InChI=1S/C22H37N5O/c1-24(2)18-22(28)27(16-19-4-10-23-11-5-19)17-20-6-14-26(15-7-20)21-8-12-25(3)13-9-21/h4-5,10-11,20-21H,6-9,12-18H2,1-3H3
• InChIKey: IGIZHMHIGIZUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)acetamide
• 别名: N~2~,N~2~-dimethyl-N~1~-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N~1~-(4-pyridinylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.8547015
• LogD (pH = 7.4): -2.783557
• Log P: 0.329576
• 摩尔折射率: 115.8642 cm^3
• 极化性: 45.071907 Å^3
• 极化表面积: 42.92 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: 0
• Log P: 0.28
• LOG S: 0.61
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6