1-{3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 644982
• 分子式: C15H24N6O4S
• 平均质量: 384.45386
• 单一同位素质量: 384.15797428
• SMILES: c1(n(nnn1)C)SCC(=O)N1C(CC(=O)N2CCC(CC2)O)COCC1
• Canonical SMILES: OC1CCN(CC1)C(=O)CC1COCCN1C(=O)CSc1nnnn1C
• InChI: InChI=1S/C15H24N6O4S/c1-19-15(16-17-18-19)26-10-14(24)21-6-7-25-9-11(21)8-13(23)20-4-2-12(22)3-5-20/h11-12,22H,2-10H2,1H3
• InChIKey: CPXLSJYZVSAJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanone
• 别名: 1-[(4-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}-3-morpholinyl)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.1774435
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0130305
• LogD (pH = 7.4): -2.0130305
• Log P: -2.0130305
• 摩尔折射率: 108.4832 cm^3
• 极化性: 36.635334 Å^3
• 极化表面积: 113.68 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: 1
• Log P: -0.97
• LOG S: -2.48
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 5