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

• ChemBase编号: 386747
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(CC(C(=O)NCC(=O)NC)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CNC(=O)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H31N5O2/c1-21-19(26)13-23-20(27)17-3-2-10-25(15-17)18-6-11-24(12-7-18)14-16-4-8-22-9-5-16/h4-5,8-9,17-18H,2-3,6-7,10-15H2,1H3,(H,21,26)(H,23,27)
• InChIKey: JXLTUFXEWVSSGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.214384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4095855
• LogD (pH = 7.4): -3.5068476
• Log P: -0.7357554
• 摩尔折射率: 105.6452 cm^3
• 极化性: 41.064457 Å^3
• 极化表面积: 77.57 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: 2
• Log P: -0.37
• LOG S: -1.62
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6