N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 615705
• 分子式: C27H27F2N3O2
• 平均质量: 463.5189864
• 单一同位素质量: 463.20713356
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3ncccc3)C)Cc3ccccc3)CC2)c(c(F)ccc1)F
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1cccc(c1F)F)Cc1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C27H27F2N3O2/c1-31(27(34)23-12-5-6-15-30-23)24(18-19-8-3-2-4-9-19)20-13-16-32(17-14-20)26(33)21-10-7-11-22(28)25(21)29/h2-12,15,20,24H,13-14,16-18H2,1H3
• InChIKey: FFHYBVIMPIMHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide
• 别名: N-{1-[1-(2,3-difluorobenzoyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3661814
• LogD (pH = 7.4): 4.3661966
• Log P: 4.366197
• 摩尔折射率: 127.0823 cm^3
• 极化性: 47.62896 Å^3
• 极化表面积: 53.51 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: 2.79
• LOG S: -5.86
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6