N-(8-chloroquinolin-5-yl)-4-(morpholin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 372392
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)Nc1c2c(nccc2)c(cc1)Cl
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOCC1)Nc1ccc(c2c1cccn2)Cl
• InChI: InChI=1S/C19H23ClN4O2/c20-16-3-4-17(15-2-1-7-21-18(15)16)22-19(25)24-8-5-14(6-9-24)23-10-12-26-13-11-23/h1-4,7,14H,5-6,8-13H2,(H,22,25)
• InChIKey: SXFHXRREMYXBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(8-chloroquinolin-5-yl)-4-(morpholin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(8-chloroquinolin-5-yl)-4-(morpholin-4-yl)piperidine-1-carboxamide
• 别名: N-(8-chloroquinolin-5-yl)-4-morpholin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.659985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.01587972
• LogD (pH = 7.4): 1.602266
• Log P: 1.8947678
• 摩尔折射率: 102.6428 cm^3
• 极化性: 40.339153 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.81
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2