N1,N1-dimethyl-N3-[3-(phenylsulfanyl)propyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 730648
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(N1CC(C(=O)NCCCSc2ccccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCCSc1ccccc1
• InChI: InChI=1S/C18H27N3O2S/c1-20(2)18(23)21-12-6-8-15(14-21)17(22)19-11-7-13-24-16-9-4-3-5-10-16/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H,19,22)
• InChIKey: WBSWDLBUQRSVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-[3-(phenylsulfanyl)propyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-[3-(phenylsulfanyl)propyl]piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-[3-(phenylthio)propyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.808916
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5627415
• LogD (pH = 7.4): 1.5627418
• Log P: 1.5627418
• 摩尔折射率: 99.4387 cm^3
• 极化性: 38.295998 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: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6