2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 360606
• 分子式: C17H31N7OS
• 平均质量: 381.53934
• 单一同位素质量: 381.23107965
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H31N7OS/c1-14(2)21(3)12-16-18-19-20-24(16)13-17(25)23-6-4-15(5-7-23)22-8-10-26-11-9-22/h14-15H,4-13H2,1-3H3
• InChIKey: OTKZEMMNGURUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethanone
• 别名: N-methyl-N-[(1-{2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl}-1H-tetrazol-5-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.369099
• LogD (pH = 7.4): -1.6385213
• Log P: -0.35298437
• 摩尔折射率: 119.0831 cm^3
• 极化性: 40.74124 Å^3
• 极化表面积: 70.39 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: 7
• 质子供体: 0
• Log P: 0.03
• LOG S: 0.22
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5