1-(2H-1,3-benzodioxol-5-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-4-amine

• ChemBase编号: 317995
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(n(nnn1)C)SCCNC1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Cn1nnnc1SCCNC1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H22N6O2S/c1-21-16(18-19-20-21)25-9-6-17-12-4-7-22(8-5-12)13-2-3-14-15(10-13)24-11-23-14/h2-3,10,12,17H,4-9,11H2,1H3
• InChIKey: LVSNNPIVXTVMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}piperidin-4-amine
• 别名: 1-(1,3-benzodioxol-5-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5808002
• LogD (pH = 7.4): -0.41576084
• Log P: 1.5822498
• 摩尔折射率: 110.4109 cm^3
• 极化性: 37.1552 Å^3
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.21
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 6