1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 658537
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C1CC1)NCc1cccnc1
• InChI: InChI=1S/C21H30N4O2/c26-20(23-15-16-2-1-9-22-14-16)17-5-10-24(11-6-17)19-7-12-25(13-8-19)21(27)18-3-4-18/h1-2,9,14,17-19H,3-8,10-13,15H2,(H,23,26)
• InChIKey: OBHPFLFUHSBLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1617155
• LogD (pH = 7.4): -1.6333752
• Log P: 0.22031094
• 摩尔折射率: 104.6661 cm^3
• 极化性: 40.650665 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.09
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5