4-(2-methylquinolin-6-yl)-1-[(2S)-piperidine-2-carbonyl]piperidin-4-ol

• ChemBase编号: 516798
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O)[C@H]1NCCCC1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)[C@@H]1CCCCN1
• InChI: InChI=1S/C21H27N3O2/c1-15-5-6-16-14-17(7-8-18(16)23-15)21(26)9-12-24(13-10-21)20(25)19-4-2-3-11-22-19/h5-8,14,19,22,26H,2-4,9-13H2,1H3/t19-/m0/s1
• InChIKey: ZHWGPDDYSDOHAA-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylquinolin-6-yl)-1-[(2S)-piperidine-2-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(2-methylquinolin-6-yl)-1-[(2S)-piperidine-2-carbonyl]piperidin-4-ol
• 别名: 4-(2-methylquinolin-6-yl)-1-[(2S)-piperidin-2-ylcarbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9085782
• LogD (pH = 7.4): -0.2578301
• Log P: 1.243163
• 摩尔折射率: 101.0202 cm^3
• 极化性: 40.865818 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.14
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2