N1,N1,N4-trimethyl-N4-{[3-(methylsulfanyl)phenyl]methyl}piperidine-1,4-dicarboxamide

• ChemBase编号: 717544
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(N1CCC(C(=O)N(Cc2cc(SC)ccc2)C)CC1)N(C)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C18H27N3O2S/c1-19(2)18(23)21-10-8-15(9-11-21)17(22)20(3)13-14-6-5-7-16(12-14)24-4/h5-7,12,15H,8-11,13H2,1-4H3
• InChIKey: NOVRAEURNLOHKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1,N4-trimethyl-N4-{[3-(methylsulfanyl)phenyl]methyl}piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1,N4-trimethyl-N4-{[3-(methylsulfanyl)phenyl]methyl}piperidine-1,4-dicarboxamide
• 别名: N~1~,N~1~,N~4~-trimethyl-N~4~-[3-(methylthio)benzyl]piperidine-1,4-dicarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5970805
• LogD (pH = 7.4): 1.5970808
• Log P: 1.5970808
• 摩尔折射率: 100.0984 cm^3
• 极化性: 38.290775 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.44
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4