N-cyclopropyl-4-(quinolin-4-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 855663
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccnc2c1cccc2)NC1CC1
• InChI: InChI=1S/C18H22N4O/c23-18(21-14-5-6-14)17-12-22(10-9-20-17)11-13-7-8-19-16-4-2-1-3-15(13)16/h1-4,7-8,14,17,20H,5-6,9-12H2,(H,21,23)
• InChIKey: QQYPEEJEMLYHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(quinolin-4-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-(quinolin-4-ylmethyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-(4-quinolinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.37989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8812231
• LogD (pH = 7.4): -0.176465
• Log P: 1.1086065
• 摩尔折射率: 89.0374 cm^3
• 极化性: 36.343475 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.97
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4