N-(pyridin-2-ylmethyl)-1-(quinoline-3-carbonyl)piperazine-2-carboxamide

• ChemBase编号: 481003
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)C(C(=O)NCc2ncccc2)CNCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)NCc1ccccn1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H21N5O2/c27-20(25-13-17-6-3-4-8-23-17)19-14-22-9-10-26(19)21(28)16-11-15-5-1-2-7-18(15)24-12-16/h1-8,11-12,19,22H,9-10,13-14H2,(H,25,27)
• InChIKey: FSZHESUTDKNJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-1-(quinoline-3-carbonyl)piperazine-2-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-1-(quinoline-3-carbonyl)piperazine-2-carboxamide
• 别名: N-(2-pyridinylmethyl)-1-(3-quinolinylcarbonyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.309221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0032603
• LogD (pH = 7.4): 0.42130816
• Log P: 0.5879102
• 摩尔折射率: 104.0888 cm^3
• 极化性: 41.52643 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -1.7
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4