2,2-dimethyl-N-{[1-(quinolin-4-ylmethyl)piperidin-3-yl]methyl}propanamide

• ChemBase编号: 617451
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(Cc2c3c(ncc2)cccc3)CC(CNC(=O)C(C)(C)C)CCC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H29N3O/c1-21(2,3)20(25)23-13-16-7-6-12-24(14-16)15-17-10-11-22-19-9-5-4-8-18(17)19/h4-5,8-11,16H,6-7,12-15H2,1-3H3,(H,23,25)
• InChIKey: XPIVWXSNDYHNMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{[1-(quinolin-4-ylmethyl)piperidin-3-yl]methyl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{[1-(quinolin-4-ylmethyl)piperidin-3-yl]methyl}propanamide
• 别名: 2,2-dimethyl-N-{[1-(quinolin-4-ylmethyl)piperidin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.935291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13803306
• LogD (pH = 7.4): 1.6624768
• Log P: 3.4040155
• 摩尔折射率: 101.7692 cm^3
• 极化性: 41.100414 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