N-{1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 330829
• 分子式: C23H28ClFN2O2S2
• 平均质量: 483.0620232
• 单一同位素质量: 482.12647605
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CCSC)C)Cc3ccc(F)cc3)CC2)c(ccs1)Cl
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)c1sccc1Cl)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C23H28ClFN2O2S2/c1-26(21(28)10-13-30-2)20(15-16-3-5-18(25)6-4-16)17-7-11-27(12-8-17)23(29)22-19(24)9-14-31-22/h3-6,9,14,17,20H,7-8,10-13,15H2,1-2H3
• InChIKey: GKJOWLZOZNKUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{1-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-2-(4-fluorophenyl)ethyl}-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-[1-{1-[(3-chloro-2-thienyl)carbonyl]-4-piperidinyl}-2-(4-fluorophenyl)ethyl]-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7762117
• LogD (pH = 7.4): 4.776212
• Log P: 4.776212
• 摩尔折射率: 127.5002 cm^3
• 极化性: 48.673195 Å^3
• 极化表面积: 40.62 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: 4.03
• LOG S: -6.2
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7