N-(1-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 862003
• 分子式: C29H30FN3O2
• 平均质量: 471.5658032
• 单一同位素质量: 471.23220544
• SMILES: C(=O)(N(C(C1CCN(C(=O)/C(=C/c2ccccc2)/F)CC1)Cc1ccccc1)C)c1ncccc1
• Canonical SMILES: F/C(=C\c1ccccc1)/C(=O)N1CCC(CC1)C(N(C(=O)c1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C29H30FN3O2/c1-32(29(35)26-14-8-9-17-31-26)27(21-23-12-6-3-7-13-23)24-15-18-33(19-16-24)28(34)25(30)20-22-10-4-2-5-11-22/h2-14,17,20,24,27H,15-16,18-19,21H2,1H3/b25-20-
• InChIKey: VIKVEOIHFICZCB-QQTULTPQSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N-methylpyridine-2-carboxamide
• 别名: N-(1-{1-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Log P: 4.5136604
• 摩尔折射率: 136.5981 cm^3
• 极化性: 51.70867 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5136447
• LogD (pH = 7.4): 4.51366

Provided by Chembridge

• Log P: 4.32
• LOG S: -6.0
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0