N-methyl-4-(piperidin-3-yl)-N-(quinolin-3-ylmethyl)benzamide

• ChemBase编号: 432269
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C(=O)(N(Cc1cc2c(nc1)cccc2)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H25N3O/c1-26(16-17-13-20-5-2-3-7-22(20)25-14-17)23(27)19-10-8-18(9-11-19)21-6-4-12-24-15-21/h2-3,5,7-11,13-14,21,24H,4,6,12,15-16H2,1H3
• InChIKey: JIRUGXOEKPZVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(piperidin-3-yl)-N-(quinolin-3-ylmethyl)benzamide
• IUPAC传统名: N-methyl-4-(piperidin-3-yl)-N-(quinolin-3-ylmethyl)benzamide
• 别名: N-methyl-4-piperidin-3-yl-N-(quinolin-3-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.098750636
• LogD (pH = 7.4): 0.83003485
• Log P: 3.3363848
• 摩尔折射率: 108.8077 cm^3
• 极化性: 43.038383 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.88
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4