1-[1-(3-cyclopropylpropanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 567567
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CCC2CC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)CCC1CC1)NCc1cccnc1
• InChI: InChI=1S/C23H34N4O2/c28-22(8-7-18-5-6-18)26-13-9-21(10-14-26)27-12-2-4-20(17-27)23(29)25-16-19-3-1-11-24-15-19/h1,3,11,15,18,20-21H,2,4-10,12-14,16-17H2,(H,25,29)
• InChIKey: VYRLWXFCEYYZFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4408588
• LogD (pH = 7.4): -1.091289
• Log P: 1.0093886
• 摩尔折射率: 113.6882 cm^3
• 极化性: 44.331715 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.93
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7