1-{1-[2-(dimethylamino)acetyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 644780
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)CN(C)C)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C21H33N5O2/c1-24(2)16-20(27)25-12-8-19(9-13-25)26-11-5-6-17(15-26)21(28)23-14-18-7-3-4-10-22-18/h3-4,7,10,17,19H,5-6,8-9,11-16H2,1-2H3,(H,23,28)
• InChIKey: MDQYKDHSYTZNRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.8137083
• LogD (pH = 7.4): -2.8620715
• Log P: -0.43060744
• 摩尔折射率: 110.0197 cm^3
• 极化性: 42.90581 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: -0.12
• LOG S: -1.93
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6