N-(1-methyl-6-oxopiperidin-3-yl)-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 547171
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CCC(NC(=O)c2ccc(CN3CCCCC3)cc2)C1)C
• Canonical SMILES: O=C1CCC(CN1C)NC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C19H27N3O2/c1-21-14-17(9-10-18(21)23)20-19(24)16-7-5-15(6-8-16)13-22-11-3-2-4-12-22/h5-8,17H,2-4,9-14H2,1H3,(H,20,24)
• InChIKey: WIOBBJFZOYAJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-6-oxopiperidin-3-yl)-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-(1-methyl-6-oxopiperidin-3-yl)-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-(1-methyl-6-oxo-3-piperidinyl)-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.008861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8023859
• LogD (pH = 7.4): -0.18553151
• Log P: 1.371634
• 摩尔折射率: 95.5736 cm^3
• 极化性: 36.53079 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.46
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4