N-[2-(2,4-difluorophenyl)-1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 346934
• 分子式: C27H34F2N4O2
• 平均质量: 484.5812664
• 单一同位素质量: 484.26498279
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(N(C(=O)c2occc2)C)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C27H34F2N4O2/c1-5-33-19(3)23(18(2)30-33)17-32-12-10-20(11-13-32)25(15-21-8-9-22(28)16-24(21)29)31(4)27(34)26-7-6-14-35-26/h6-9,14,16,20,25H,5,10-13,15,17H2,1-4H3
• InChIKey: IQBHJXSOFOBESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}ethyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1485541
• LogD (pH = 7.4): 2.9015942
• Log P: 4.0172696
• 摩尔折射率: 145.0662 cm^3
• 极化性: 49.877575 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.62
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7