3-methyl-N-{[1-(quinolin-8-ylmethyl)piperidin-3-yl]methyl}but-2-enamide

• ChemBase编号: 792256
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(c2ncccc2ccc1)CN1CC(CNC(=O)C=C(C)C)CCC1
• Canonical SMILES: CC(=CC(=O)NCC1CCCN(C1)Cc1cccc2c1nccc2)C
• InChI: InChI=1S/C21H27N3O/c1-16(2)12-20(25)23-13-17-6-5-11-24(14-17)15-19-8-3-7-18-9-4-10-22-21(18)19/h3-4,7-10,12,17H,5-6,11,13-15H2,1-2H3,(H,23,25)
• InChIKey: PUADNQDAFCEPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[1-(quinolin-8-ylmethyl)piperidin-3-yl]methyl}but-2-enamide
• IUPAC传统名: 3-methyl-N-{[1-(quinolin-8-ylmethyl)piperidin-3-yl]methyl}but-2-enamide
• 别名: 3-methyl-N-{[1-(quinolin-8-ylmethyl)piperidin-3-yl]methyl}but-2-enamide

理论计算性质

JChem

• Acid pKa: 16.018023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25855014
• LogD (pH = 7.4): 1.2845186
• Log P: 2.9907684
• 摩尔折射率: 102.67 cm^3
• 极化性: 40.867176 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.81
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5