N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 863817
• 分子式: C28H33F2N3O2
• 平均质量: 481.5773264
• 单一同位素质量: 481.25408375
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)CC2=CCCCC2)CC1)C)c1cnccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C28H33F2N3O2/c1-32(28(35)23-8-5-13-31-19-23)26(17-22-9-10-24(29)18-25(22)30)21-11-14-33(15-12-21)27(34)16-20-6-3-2-4-7-20/h5-6,8-10,13,18-19,21,26H,2-4,7,11-12,14-17H2,1H3
• InChIKey: JQZRWYKRCBNQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-(2,4-difluorophenyl)ethyl)-N-methylpyridine-3-carboxamide
• 别名: N-[1-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-2-(2,4-difluorophenyl)ethyl]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.017752
• LogD (pH = 7.4): 4.022634
• Log P: 4.0226965
• 摩尔折射率: 133.4111 cm^3
• 极化性: 50.165417 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: 3.31
• LOG S: -5.6
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7