(7-methyl-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}quinolin-3-yl)methanol

• ChemBase编号: 819240
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CCC(CC1)C(N1CCCC1)C)C
• InChI: InChI=1S/C22H31N3O/c1-16-5-6-19-14-20(15-26)22(23-21(19)13-16)25-11-7-18(8-12-25)17(2)24-9-3-4-10-24/h5-6,13-14,17-18,26H,3-4,7-12,15H2,1-2H3
• InChIKey: LMWUZFPVEVEECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (7-methyl-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}quinolin-3-yl)methanol
• IUPAC传统名: (7-methyl-2-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}quinolin-3-yl)methanol
• 别名: (7-methyl-2-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}-3-quinolinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.679766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.02031407
• LogD (pH = 7.4): 0.8000513
• Log P: 3.889253
• 摩尔折射率: 108.8074 cm^3
• 极化性: 42.67186 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.55
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4