N-methyl-N-(1-methylpiperidin-4-yl)-N'-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 352413
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(N(C1CCN(CC1)C)C)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C18H27N3O2S/c1-20-12-10-14(11-13-20)21(2)18(23)9-8-17(22)19-15-6-4-5-7-16(15)24-3/h4-7,14H,8-13H2,1-3H3,(H,19,22)
• InChIKey: RFNNSSUSTILAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-N'-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-N'-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-methyl-N-(1-methylpiperidin-4-yl)-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.134199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5896786
• LogD (pH = 7.4): 0.15087865
• Log P: 1.3312517
• 摩尔折射率: 101.6399 cm^3
• 极化性: 38.67532 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.72
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6