N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 605314
• 分子式: C29H29F2N3O2
• 平均质量: 489.5562664
• 单一同位素质量: 489.22278362
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C29H29F2N3O2/c1-33(29(36)24-8-5-15-32-20-24)27(18-23-10-11-25(30)19-26(23)31)22-13-16-34(17-14-22)28(35)12-9-21-6-3-2-4-7-21/h2-12,15,19-20,22,27H,13-14,16-18H2,1H3/b12-9+
• InChIKey: CJTQINGUPIDNAF-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(2E)-3-phenyl-2-propenoyl]-4-piperidinyl}ethyl)-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.48066
• LogD (pH = 7.4): 4.485542
• Log P: 4.4856043
• 摩尔折射率: 137.2 cm^3
• 极化性: 51.335415 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -6.26
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7