N-methyl-2-(4-phenylpiperidin-1-yl)-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 356263
• 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)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: CN(C(=O)CN1CCC(CC1)c1ccccc1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C24H27N3O/c1-26(17-21-9-5-11-23-22(21)10-6-14-25-23)24(28)18-27-15-12-20(13-16-27)19-7-3-2-4-8-19/h2-11,14,20H,12-13,15-18H2,1H3
• InChIKey: MBBPQRCOFBKHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-phenylpiperidin-1-yl)-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(4-phenylpiperidin-1-yl)-N-(quinolin-5-ylmethyl)acetamide
• 别名: N-methyl-2-(4-phenyl-1-piperidinyl)-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0513299
• LogD (pH = 7.4): 2.8202615
• Log P: 3.4618793
• 摩尔折射率: 113.0078 cm^3
• 极化性: 45.11631 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.96
• LOG S: -4.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5