N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 623028
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CCSC)C)CCC1
• Canonical SMILES: CSCCC(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H28N2OS/c1-20(19(22)9-11-23-2)17-8-5-10-21(14-17)18-12-15-6-3-4-7-16(15)13-18/h3-4,6-7,17-18H,5,8-14H2,1-2H3
• InChIKey: GPJUASGXBYCNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-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): -0.10006055
• LogD (pH = 7.4): 1.5182198
• Log P: 3.072206
• 摩尔折射率: 98.9182 cm^3
• 极化性: 38.459103 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.35
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4