N-(1-{1-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylpropanamide

• ChemBase编号: 397889
• 分子式: C27H32F2N2O2
• 平均质量: 454.5519864
• 单一同位素质量: 454.24318471
• SMILES: N(C(=O)C(C)C)(C(C1CCN(C(=O)/C=C/c2c(ccc(c2)F)F)CC1)Cc1ccccc1)C
• Canonical SMILES: Fc1ccc(c(c1)/C=C/C(=O)N1CCC(CC1)C(N(C(=O)C(C)C)C)Cc1ccccc1)F
• InChI: InChI=1S/C27H32F2N2O2/c1-19(2)27(33)30(3)25(17-20-7-5-4-6-8-20)21-13-15-31(16-14-21)26(32)12-9-22-18-23(28)10-11-24(22)29/h4-12,18-19,21,25H,13-17H2,1-3H3/b12-9+
• InChIKey: UZAWJZYTIZJSLY-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylpropanamide
• IUPAC传统名: N-(1-{1-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylpropanamide
• 别名: N-(1-{1-[(2E)-3-(2,5-difluorophenyl)-2-propenoyl]-4-piperidinyl}-2-phenylethyl)-N,2-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.092623
• LogD (pH = 7.4): 5.092624
• Log P: 5.092624
• 摩尔折射率: 127.8878 cm^3
• 极化性: 48.37827 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.38
• LOG S: -5.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6