N-(8-chloroquinolin-5-yl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 453309
• 分子式: C17H20ClN3OS
• 平均质量: 349.8782
• 单一同位素质量: 349.10156096
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1c2c(nccc2)c(cc1)Cl
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1ccc(c2c1cccn2)Cl
• InChI: InChI=1S/C17H20ClN3OS/c1-23-11-12-4-3-9-21(10-12)17(22)20-15-7-6-14(18)16-13(15)5-2-8-19-16/h2,5-8,12H,3-4,9-11H2,1H3,(H,20,22)
• InChIKey: QZIQYWKJCCBVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-chloroquinolin-5-yl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(8-chloroquinolin-5-yl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-(8-chloroquinolin-5-yl)-3-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.658982
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5445077
• LogD (pH = 7.4): 3.5450485
• Log P: 3.5450578
• 摩尔折射率: 97.2403 cm^3
• 极化性: 38.223755 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.83
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3