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

• ChemBase编号: 495038
• 分子式: C13H26N6S
• 平均质量: 298.45074
• 单一同位素质量: 298.19396586
• SMILES: c1(n(nnn1)C)SCCNC1CCN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCCSc1nnnn1C)C
• InChI: InChI=1S/C13H26N6S/c1-11(2)10-19-7-4-12(5-8-19)14-6-9-20-13-15-16-17-18(13)3/h11-12,14H,4-10H2,1-3H3
• InChIKey: GKNPHUMEPFTNNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1418695
• LogD (pH = 7.4): -1.8315542
• Log P: 1.3121994
• 摩尔折射率: 97.8897 cm^3
• 极化性: 32.812527 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.0
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7