3,5-dimethoxy-N-({1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 467099
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: N1(C(=O)CSC)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)CNC(=O)c1cc(OC)cc(c1)OC
• InChI: InChI=1S/C18H26N2O4S/c1-23-15-7-14(8-16(9-15)24-2)18(22)19-10-13-5-4-6-20(11-13)17(21)12-25-3/h7-9,13H,4-6,10-12H2,1-3H3,(H,19,22)
• InChIKey: NOTPLMHJDCKJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-({1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 3,5-dimethoxy-N-({1-[2-(methylsulfanyl)acetyl]piperidin-3-yl}methyl)benzamide
• 别名: 3,5-dimethoxy-N-({1-[(methylthio)acetyl]-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): 1.101652
• LogD (pH = 7.4): 1.1016521
• Log P: 1.1016523
• 摩尔折射率: 99.8812 cm^3
• 极化性: 38.340694 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.87
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4