N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N-methyl-3-(piperidin-3-yl)benzamide

• ChemBase编号: 677534
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N(CC1CCN(CC1)CCO)C)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: OCCN1CCC(CC1)CN(C(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C21H33N3O2/c1-23(16-17-7-10-24(11-8-17)12-13-25)21(26)19-5-2-4-18(14-19)20-6-3-9-22-15-20/h2,4-5,14,17,20,22,25H,3,6-13,15-16H2,1H3
• InChIKey: XWFPXUMVSCHIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N-methyl-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N-methyl-3-(piperidin-3-yl)benzamide
• 别名: N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N-methyl-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.593251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.0361857
• LogD (pH = 7.4): -2.609356
• Log P: 1.2515618
• 摩尔折射率: 106.8352 cm^3
• 极化性: 41.078125 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.37
• LOG S: -2.99
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6