N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 355722
• 分子式: C24H31FN2OS
• 平均质量: 414.5791432
• 单一同位素质量: 414.21411284
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(F)cc3)CC2)C)c2c(sc1)CCCC2
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1csc2c1CCCC2)C
• InChI: InChI=1S/C24H31FN2OS/c1-26(24(28)22-17-29-23-5-3-2-4-21(22)23)16-19-11-14-27(15-12-19)13-10-18-6-8-20(25)9-7-18/h6-9,17,19H,2-5,10-16H2,1H3
• InChIKey: MZCCUKDJGGPYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.107133
• LogD (pH = 7.4): 3.7252374
• Log P: 5.279617
• 摩尔折射率: 119.309 cm^3
• 极化性: 44.837894 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.7
• LOG S: -5.68
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6