4-[(8-chloroquinolin-2-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 648722
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1nc2c(Cl)cccc2cc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc2c(n1)c(Cl)ccc2)NC1CC1
• InChI: InChI=1S/C18H21ClN4O/c19-15-3-1-2-12-4-5-14(21-17(12)15)10-23-9-8-20-16(11-23)18(24)22-13-6-7-13/h1-5,13,16,20H,6-11H2,(H,22,24)
• InChIKey: PTBWLJUBGPOMRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-chloroquinolin-2-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 4-[(8-chloroquinolin-2-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide
• 别名: 4-[(8-chloro-2-quinolinyl)methyl]-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.535802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44325545
• LogD (pH = 7.4): 1.2645627
• Log P: 1.794123
• 摩尔折射率: 93.32 cm^3
• 极化性: 38.204666 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: 0.84
• LOG S: -2.43
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4