N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylthiophene-3-carboxamide

• ChemBase编号: 582615
• 分子式: C27H28F2N2O3S
• 平均质量: 498.5846264
• 单一同位素质量: 498.17887021
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3cscc3)C)Cc3cc(OC)ccc3)CC2)c(c(F)ccc1)F
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccsc1)C)C1CCN(CC1)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C27H28F2N2O3S/c1-30(26(32)20-11-14-35-17-20)24(16-18-5-3-6-21(15-18)34-2)19-9-12-31(13-10-19)27(33)22-7-4-8-23(28)25(22)29/h3-8,11,14-15,17,19,24H,9-10,12-13,16H2,1-2H3
• InChIKey: AQZNTRYCTMBDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylthiophene-3-carboxamide
• 别名: N-[1-[1-(2,3-difluorobenzoyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.82079
• LogD (pH = 7.4): 4.82079
• Log P: 4.82079
• 摩尔折射率: 133.1802 cm^3
• 极化性: 49.75262 Å^3
• 极化表面积: 49.85 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: 3.59
• LOG S: -6.13
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6