[2-({1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl}oxy)ethyl]dimethylamine

• ChemBase编号: 387582
• 分子式: C19H26ClN3O
• 平均质量: 347.88224
• 单一同位素质量: 347.17644015
• SMILES: n1c2c(cc(cc2)Cl)ccc1CN1CCC(CC1)OCCN(C)C
• Canonical SMILES: CN(CCOC1CCN(CC1)Cc1ccc2c(n1)ccc(c2)Cl)C
• InChI: InChI=1S/C19H26ClN3O/c1-22(2)11-12-24-18-7-9-23(10-8-18)14-17-5-3-15-13-16(20)4-6-19(15)21-17/h3-6,13,18H,7-12,14H2,1-2H3
• InChIKey: XCBYWFIHRKLFML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl}oxy)ethyl]dimethylamine
• IUPAC传统名: [2-({1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl}oxy)ethyl]dimethylamine
• 别名: 2-({1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl}oxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6201196
• LogD (pH = 7.4): 0.74859047
• Log P: 2.7376444
• 摩尔折射率: 99.2992 cm^3
• 极化性: 40.250576 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.25
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6