N-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N,3-dimethylbutanamide

• ChemBase编号: 397712
• 分子式: C29H37FN2O3
• 平均质量: 480.6140832
• 单一同位素质量: 480.27882127
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1)C)CC(C)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C29H37FN2O3/c1-21(2)18-29(34)31(3)27(20-23-6-5-7-26(19-23)35-4)24-14-16-32(17-15-24)28(33)13-10-22-8-11-25(30)12-9-22/h5-13,19,21,24,27H,14-18,20H2,1-4H3/b13-10+
• InChIKey: XFORYGAMUWKZGD-JLHYYAGUSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N,3-dimethylbutanamide
• IUPAC传统名: N-(1-{1-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N,3-dimethylbutanamide
• 别名: N-[1-{1-[(2E)-3-(4-fluorophenyl)-2-propenoyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N,3-dimethylbutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9808517
• LogD (pH = 7.4): 4.9808526
• Log P: 4.9808526
• 摩尔折射率: 138.7097 cm^3
• 极化性: 53.071766 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.78
• LOG S: -6.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7