1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 478016
• 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)NCc3ncc(nc3)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C21H31N5O2/c1-15-11-23-18(12-22-15)13-24-20(27)17-3-2-8-26(14-17)19-6-9-25(10-7-19)21(28)16-4-5-16/h11-12,16-17,19H,2-10,13-14H2,1H3,(H,24,27)
• InChIKey: DHBQEWOTHHJEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.906447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0031786
• LogD (pH = 7.4): -2.687239
• Log P: -0.628612
• 摩尔折射率: 106.4245 cm^3
• 极化性: 41.532345 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.07
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5