2,2-dimethyl-N-{[1-(quinolin-2-ylmethyl)piperidin-3-yl]methyl}propanamide

• ChemBase编号: 536409
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1c2c(ccc1CN1CC(CNC(=O)C(C)(C)C)CCC1)cccc2
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H29N3O/c1-21(2,3)20(25)22-13-16-7-6-12-24(14-16)15-18-11-10-17-8-4-5-9-19(17)23-18/h4-5,8-11,16H,6-7,12-15H2,1-3H3,(H,22,25)
• InChIKey: QJGGRZKDXAGBIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.875423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1288922
• LogD (pH = 7.4): 2.8764224
• Log P: 3.4854875
• 摩尔折射率: 101.247 cm^3
• 极化性: 41.100826 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: 2.3
• LOG S: -3.64
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5