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

• ChemBase编号: 575135
• 分子式: C20H31FN2OS
• 平均质量: 366.5363432
• 单一同位素质量: 366.21411284
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CCSC
• Canonical SMILES: CSCCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C20H31FN2OS/c1-3-23(20(24)10-13-25-2)16-18-7-5-11-22(15-18)12-9-17-6-4-8-19(21)14-17/h4,6,8,14,18H,3,5,7,9-13,15-16H2,1-2H3
• InChIKey: OYRICBFUFOMRFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-3-(methylsulfanyl)propanamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}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): 0.5424247
• LogD (pH = 7.4): 2.267031
• Log P: 3.516815
• 摩尔折射率: 105.8434 cm^3
• 极化性: 40.748077 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.89
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7