1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 451387
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3nccnc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1cnccn1
• InChI: InChI=1S/C21H31N5O2/c27-20(24-8-5-18-14-22-9-10-23-18)17-2-1-11-26(15-17)19-6-12-25(13-7-19)21(28)16-3-4-16/h9-10,14,16-17,19H,1-8,11-13,15H2,(H,24,27)
• InChIKey: COZHBSAWWXHKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(2-pyrazin-2-ylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.273735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.91196
• LogD (pH = 7.4): -2.6388435
• Log P: -0.5229694
• 摩尔折射率: 106.5324 cm^3
• 极化性: 41.60868 Å^3
• 极化表面积: 78.43 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: -0.37
• LOG S: -3.0
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6