7-chloro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]quinoline

• ChemBase编号: 499890
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c12c(N3CCC(CN4CCOCC4)CC3)ccnc1cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nccc2N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C19H24ClN3O/c20-16-1-2-17-18(13-16)21-6-3-19(17)23-7-4-15(5-8-23)14-22-9-11-24-12-10-22/h1-3,6,13,15H,4-5,7-12,14H2
• InChIKey: GUUYEHRHMROLFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]quinoline
• IUPAC传统名: 7-chloro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]quinoline
• 别名: 7-chloro-4-[4-(4-morpholinylmethyl)-1-piperidinyl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6053611
• LogD (pH = 7.4): 2.137919
• Log P: 3.1118953
• 摩尔折射率: 98.5563 cm^3
• 极化性: 39.12226 Å^3
• 极化表面积: 28.6 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: 0
• Log P: 3.19
• LOG S: -3.44
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3