1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 700056
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1ccccn1
• InChI: InChI=1S/C21H30N4O2/c26-20(23-14-18-5-1-2-10-22-18)17-4-3-11-25(15-17)19-8-12-24(13-9-19)21(27)16-6-7-16/h1-2,5,10,16-17,19H,3-4,6-9,11-15H2,(H,23,26)
• InChIKey: MGHPQSXSDQTLJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9350293
• LogD (pH = 7.4): -1.6203126
• Log P: 0.4576903
• 摩尔折射率: 103.9899 cm^3
• 极化性: 40.651505 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: 0.26
• LOG S: -2.13
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5