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

• ChemBase编号: 626053
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H33N5O2/c1-22-20(27)16-24(2)21(28)18-4-3-11-26(15-18)19-7-12-25(13-8-19)14-17-5-9-23-10-6-17/h5-6,9-10,18-19H,3-4,7-8,11-16H2,1-2H3,(H,22,27)
• InChIKey: YPMMWJSMARTFKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.702316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.2014313
• LogD (pH = 7.4): -3.3022716
• Log P: -0.51207936
• 摩尔折射率: 110.5419 cm^3
• 极化性: 42.904747 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: -0.7
• LOG S: -1.44
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6