dimethyl[2-({1-[(6-methylquinolin-5-yl)methyl]piperidin-4-yl}oxy)ethyl]amine

• ChemBase编号: 458871
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c2c(nccc2)ccc1C)CN1CCC(CC1)OCCN(C)C
• Canonical SMILES: CN(CCOC1CCN(CC1)Cc1c(C)ccc2c1cccn2)C
• InChI: InChI=1S/C20H29N3O/c1-16-6-7-20-18(5-4-10-21-20)19(16)15-23-11-8-17(9-12-23)24-14-13-22(2)3/h4-7,10,17H,8-9,11-15H2,1-3H3
• InChIKey: JGLZYPKYWJIMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({1-[(6-methylquinolin-5-yl)methyl]piperidin-4-yl}oxy)ethyl]amine
• IUPAC传统名: dimethyl[2-({1-[(6-methylquinolin-5-yl)methyl]piperidin-4-yl}oxy)ethyl]amine
• 别名: N,N-dimethyl-2-({1-[(6-methylquinolin-5-yl)methyl]piperidin-4-yl}oxy)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.917619
• LogD (pH = 7.4): -0.8951777
• Log P: 2.5655491
• 摩尔折射率: 100.0578 cm^3
• 极化性: 40.20711 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: 1.59
• LOG S: -1.94
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6