2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 341725
• 分子式: C19H33N7OS
• 平均质量: 407.57662
• 单一同位素质量: 407.24672971
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C19H33N7OS/c27-19(25-9-5-17(6-10-25)24-11-13-28-14-12-24)16-26-18(20-21-22-26)15-23-7-3-1-2-4-8-23/h17H,1-16H2
• InChIKey: SINVZUARUGDDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-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-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 1-[(1-{2-oxo-2-[4-(4-thiomorpholinyl)-1-piperidinyl]ethyl}-1H-tetrazol-5-yl)methyl]azepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.005909
• LogD (pH = 7.4): -1.1406536
• Log P: 0.16856743
• 摩尔折射率: 126.6587 cm^3
• 极化性: 43.69345 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.94
• LOG S: 0.21
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5