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

• ChemBase编号: 754003
• 分子式: C27H29FN2O3S
• 平均质量: 480.5941632
• 单一同位素质量: 480.18829202
• SMILES: C(=O)(c1cscc1)N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)c2c(F)cccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccsc1)C)C1CCN(CC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C27H29FN2O3S/c1-29(26(31)21-12-15-34-18-21)25(17-19-6-5-7-22(16-19)33-2)20-10-13-30(14-11-20)27(32)23-8-3-4-9-24(23)28/h3-9,12,15-16,18,20,25H,10-11,13-14,17H2,1-2H3
• InChIKey: CWYWLMUUNMQSME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-{1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N-methylthiophene-3-carboxamide
• 别名: N-[1-[1-(2-fluorobenzoyl)-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): 4.6780877
• LogD (pH = 7.4): 4.6780877
• Log P: 4.6780877
• 摩尔折射率: 132.9638 cm^3
• 极化性: 50.042072 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: 3.49
• LOG S: -5.88
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6