N-methyl-4-(piperidin-3-ylmethyl)-N-(quinolin-5-ylmethyl)benzamide

• ChemBase编号: 414524
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CC1CCCNC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C24H27N3O/c1-27(17-21-6-2-8-23-22(21)7-4-14-26-23)24(28)20-11-9-18(10-12-20)15-19-5-3-13-25-16-19/h2,4,6-12,14,19,25H,3,5,13,15-17H2,1H3
• InChIKey: XBFWDVGRSKTSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(piperidin-3-ylmethyl)-N-(quinolin-5-ylmethyl)benzamide
• IUPAC传统名: N-methyl-4-(piperidin-3-ylmethyl)-N-(quinolin-5-ylmethyl)benzamide
• 别名: N-methyl-4-(3-piperidinylmethyl)-N-(5-quinolinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53595614
• LogD (pH = 7.4): 1.1193296
• Log P: 3.7809534
• 摩尔折射率: 113.4087 cm^3
• 极化性: 44.887028 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: 2.77
• LOG S: -4.29
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5