N-[2-(2-fluorophenyl)-1-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 315108
• 分子式: C23H31FN2OS2
• 平均质量: 434.6334432
• 单一同位素质量: 434.18618384
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(CC1)C(CSC)C)C
• Canonical SMILES: CSCC(N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F)C
• InChI: InChI=1S/C23H31FN2OS2/c1-17(15-28-3)26-11-8-18(9-12-26)22(14-19-6-4-5-7-21(19)24)25(2)23(27)20-10-13-29-16-20/h4-7,10,13,16-18,22H,8-9,11-12,14-15H2,1-3H3
• InChIKey: BDYQPEMPWZYIGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6611348
• LogD (pH = 7.4): 3.1295636
• Log P: 4.9636345
• 摩尔折射率: 123.1036 cm^3
• 极化性: 47.025597 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.81
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7