6-methyl-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 513044
• 分子式: C22H31N3
• 平均质量: 337.50164
• 单一同位素质量: 337.25179801
• SMILES: c1(c2c(nccc2)ccc1C)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C22H31N3/c1-17-7-8-22-20(6-5-11-23-22)21(17)16-24-14-9-19(10-15-24)18(2)25-12-3-4-13-25/h5-8,11,18-19H,3-4,9-10,12-16H2,1-2H3
• InChIKey: AROJERNBAMHBJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 6-methyl-5-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)quinoline
• 别名: 6-methyl-5-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)quinoline

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.84
• 极化表面积: 19.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9048433
• LogD (pH = 7.4): -1.0827119
• Log P: 3.895498
• 摩尔折射率: 105.7921 cm^3
• 极化性: 42.518745 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4