5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidin-2-one

• ChemBase编号: 522936
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCc1nnc(s1)C
• Canonical SMILES: O=C1CCC(CN1CCc1nnc(s1)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3S/c1-13-20-21-17(26-13)6-8-22-11-19(2,7-5-18(22)23)10-14-3-4-15-16(9-14)25-12-24-15/h3-4,9H,5-8,10-12H2,1-2H3
• InChIKey: RKAUSTWGTQYWBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidin-2-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.9659752
• LogD (pH = 7.4): 1.9659783
• Log P: 1.9659784
• 摩尔折射率: 99.4991 cm^3
• 极化性: 38.156715 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.72
• LOG S: -4.46
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5