1-(2-{[(8-chloroquinolin-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 591098
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c12c(NC(=O)NCCN3CC(C(=O)N)CCC3)ccc(c1nccc2)Cl
• Canonical SMILES: O=C(Nc1ccc(c2c1cccn2)Cl)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H22ClN5O2/c19-14-5-6-15(13-4-1-7-21-16(13)14)23-18(26)22-8-10-24-9-2-3-12(11-24)17(20)25/h1,4-7,12H,2-3,8-11H2,(H2,20,25)(H2,22,23,26)
• InChIKey: LLMCMKQKBLQCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(8-chloroquinolin-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[(8-chloroquinolin-5-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-[2-({[(8-chloroquinolin-5-yl)amino]carbonyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.795766
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4532447
• LogD (pH = 7.4): 0.31609064
• Log P: 1.303506
• 摩尔折射率: 101.2897 cm^3
• 极化性: 39.749146 Å^3
• 极化表面积: 100.35 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: 4
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.66
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 5