4-[2-(8-chloroquinolin-2-yl)-1H-imidazol-1-yl]-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 794657
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: c1(n(C2CCN(C(=O)NCC)CC2)ccn1)c1nc2c(Cl)cccc2cc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1ccnc1c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H22ClN5O/c1-2-22-20(27)25-11-8-15(9-12-25)26-13-10-23-19(26)17-7-6-14-4-3-5-16(21)18(14)24-17/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,22,27)
• InChIKey: BRHNQVARKCNJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(8-chloroquinolin-2-yl)-1H-imidazol-1-yl]-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(8-chloroquinolin-2-yl)imidazol-1-yl]-N-ethylpiperidine-1-carboxamide
• 别名: 4-[2-(8-chloroquinolin-2-yl)-1H-imidazol-1-yl]-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.311381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7494562
• LogD (pH = 7.4): 2.751386
• Log P: 2.7514107
• 摩尔折射率: 115.4095 cm^3
• 极化性: 42.264664 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3