3,5-dimethoxy-N-({1-[3-(methylsulfanyl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 718081
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: N1(C(=O)CCSC)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)CNC(=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C19H28N2O4S/c1-24-16-9-15(10-17(11-16)25-2)19(23)20-12-14-5-4-7-21(13-14)18(22)6-8-26-3/h9-11,14H,4-8,12-13H2,1-3H3,(H,20,23)
• InChIKey: AJFYHUWMEWCUAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-({1-[3-(methylsulfanyl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 3,5-dimethoxy-N-({1-[3-(methylsulfanyl)propanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 3,5-dimethoxy-N-({1-[3-(methylthio)propanoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.219591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5462204
• LogD (pH = 7.4): 1.5462208
• Log P: 1.5462209
• 摩尔折射率: 104.4822 cm^3
• 极化性: 40.17375 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.35
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5