2,3-dimethoxy-N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 774312
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: c1(C(=O)NCC2CN(CCCSC)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: CSCCCN1CCCC(C1)CNC(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C19H30N2O3S/c1-23-17-9-4-8-16(18(17)24-2)19(22)20-13-15-7-5-10-21(14-15)11-6-12-25-3/h4,8-9,15H,5-7,10-14H2,1-3H3,(H,20,22)
• InChIKey: JAQYHQGYBMFAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2,3-dimethoxy-N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)benzamide
• 别名: 2,3-dimethoxy-N-({1-[3-(methylthio)propyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.821195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.071322
• LogD (pH = 7.4): 0.32632327
• Log P: 2.2694197
• 摩尔折射率: 104.9671 cm^3
• 极化性: 40.472527 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.87
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6