N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)quinoline-7-carboxamide

• ChemBase编号: 681839
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccccc1)c1cc2ncccc2cc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1ccc2c(c1)nccc2)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O/c1-27-15-11-21(12-16-27)19-28(17-13-20-6-3-2-4-7-20)25(29)23-10-9-22-8-5-14-26-24(22)18-23/h2-10,14,18,21H,11-13,15-17,19H2,1H3
• InChIKey: OSAPRCGORDFNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)quinoline-7-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)quinoline-7-carboxamide
• 别名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)quinoline-7-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.75149417
• LogD (pH = 7.4): 2.3671427
• Log P: 3.929434
• 摩尔折射率: 118.4878 cm^3
• 极化性: 46.82095 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.89
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6