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

• ChemBase编号: 722165
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C(=O)(N(Cc1c2c(ncc1)cccc2)C)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C1CCCNC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C23H25N3O/c1-26(16-20-11-13-25-22-10-3-2-9-21(20)22)23(27)18-7-4-6-17(14-18)19-8-5-12-24-15-19/h2-4,6-7,9-11,13-14,19,24H,5,8,12,15-16H2,1H3
• InChIKey: PGILOSLJRJSNRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0887208
• LogD (pH = 7.4): 0.86326236
• Log P: 3.3363848
• 摩尔折射率: 108.8077 cm^3
• 极化性: 43.03878 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