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

• ChemBase编号: 695174
• 分子式: C19H29FN2OS
• 平均质量: 352.5097632
• 单一同位素质量: 352.19846278
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CSC
• Canonical SMILES: CSCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)F)CC
• InChI: InChI=1S/C19H29FN2OS/c1-3-22(19(23)15-24-2)14-17-7-5-10-21(13-17)11-9-16-6-4-8-18(20)12-16/h4,6,8,12,17H,3,5,7,9-11,13-15H2,1-2H3
• InChIKey: DBQAGARXMAPYDY-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)-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(methylsulfanyl)acetamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2-(methylthio)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.097856335
• LogD (pH = 7.4): 1.8224626
• Log P: 3.0722463
• 摩尔折射率: 101.2424 cm^3
• 极化性: 38.909855 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: 3.37
• LOG S: -3.34
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6