N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-3-(piperidin-3-yl)benzamide

• ChemBase编号: 462004
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)C1CCCNC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O2/c1-23-11-8-20(9-12-23)24(13-14-26-2)21(25)18-6-3-5-17(15-18)19-7-4-10-22-16-19/h3,5-6,15,19-20,22H,4,7-14,16H2,1-2H3
• InChIKey: FOGBBCAFBRAYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-3-(piperidin-3-yl)benzamide
• 别名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.612092
• LogD (pH = 7.4): -2.1089666
• Log P: 1.4340875
• 摩尔折射率: 106.7684 cm^3
• 极化性: 41.15132 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.99
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6