1-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 321054
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(nns1)C)CN(C1CCN(c2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc2c(c1)OCO2)Cc1snnc1C
• InChI: InChI=1S/C17H22N4O2S/c1-12-17(24-19-18-12)10-20(2)13-5-7-21(8-6-13)14-3-4-15-16(9-14)23-11-22-15/h3-4,9,13H,5-8,10-11H2,1-2H3
• InChIKey: ICSCJZWWISMZTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.015954746
• LogD (pH = 7.4): 1.7275006
• Log P: 2.3083496
• 摩尔折射率: 94.9908 cm^3
• 极化性: 35.925625 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.31
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4