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

• ChemBase编号: 750181
• 分子式: C20H24ClFN2OS
• 平均质量: 394.9337632
• 单一同位素质量: 394.1281903
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)c(ccs1)Cl
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1sccc1Cl)C
• InChI: InChI=1S/C20H24ClFN2OS/c1-23(20(25)19-18(21)8-12-26-19)14-16-6-10-24(11-7-16)9-5-15-3-2-4-17(22)13-15/h2-4,8,12-13,16H,5-7,9-11,14H2,1H3
• InChIKey: DDGVOYCNPHHRIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5022259
• LogD (pH = 7.4): 3.2405756
• Log P: 4.4314075
• 摩尔折射率: 106.4776 cm^3
• 极化性: 40.300667 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.67
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6