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

• ChemBase编号: 747685
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(CC(C(=O)NCCNC(=O)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CC(=O)NCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H33N5O2/c1-17(27)23-10-11-24-21(28)19-3-2-12-26(16-19)20-6-13-25(14-7-20)15-18-4-8-22-9-5-18/h4-5,8-9,19-20H,2-3,6-7,10-16H2,1H3,(H,23,27)(H,24,28)
• InChIKey: XOPDYLXQSTYKOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.548361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.280569
• LogD (pH = 7.4): -3.3536565
• Log P: -0.6086094
• 摩尔折射率: 110.2353 cm^3
• 极化性: 42.904747 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -1.33
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7