4-(2-methylquinolin-6-yl)-1-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]piperidin-4-ol

• ChemBase编号: 536547
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O)C1N(CC=C)CCC1
• Canonical SMILES: C=CCN1CCCC1C(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C23H29N3O2/c1-3-12-25-13-4-5-21(25)22(27)26-14-10-23(28,11-15-26)19-8-9-20-18(16-19)7-6-17(2)24-20/h3,6-9,16,21,28H,1,4-5,10-15H2,2H3
• InChIKey: PWRJFJXUPSJZRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylquinolin-6-yl)-1-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(2-methylquinolin-6-yl)-1-[1-(prop-2-en-1-yl)pyrrolidine-2-carbonyl]piperidin-4-ol
• 别名: 1-(1-allylprolyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46476015
• LogD (pH = 7.4): 1.3954036
• Log P: 1.9128921
• 摩尔折射率: 110.8766 cm^3
• 极化性: 44.31887 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.85
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4