N,N-dimethyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide

• ChemBase编号: 709695
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(CC(C(=O)NCC(=O)N(C)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCC(=O)N(C)C
• InChI: InChI=1S/C21H33N5O2/c1-24(2)20(27)14-23-21(28)18-6-4-10-26(16-18)19-7-11-25(12-8-19)15-17-5-3-9-22-13-17/h3,5,9,13,18-19H,4,6-8,10-12,14-16H2,1-2H3,(H,23,28)
• InChIKey: NGXVORGYRKUVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• IUPAC传统名: N,N-dimethyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• 别名: N-[2-(dimethylamino)-2-oxoethyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.23378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0964193
• LogD (pH = 7.4): -3.2553782
• Log P: -0.51207936
• 摩尔折射率: 110.5419 cm^3
• 极化性: 42.905 Å^3
• 极化表面积: 68.78 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -1.77
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6