{8-methyl-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinolin-3-yl}methanol

• ChemBase编号: 494019
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCC(CC1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C22H29N3O2/c1-16-6-5-7-18-14-19(15-26)21(23-20(16)18)24-12-8-17(9-13-24)22(27)25-10-3-2-4-11-25/h5-7,14,17,26H,2-4,8-13,15H2,1H3
• InChIKey: DRYUIFXMJHIWCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {8-methyl-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinolin-3-yl}methanol
• IUPAC传统名: {8-methyl-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinolin-3-yl}methanol
• 别名: {8-methyl-2-[4-(1-piperidinylcarbonyl)-1-piperidinyl]-3-quinolinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.685957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.880028
• LogD (pH = 7.4): 3.138771
• Log P: 3.1433597
• 摩尔折射率: 108.718 cm^3
• 极化性: 42.312897 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3