1-{3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 511295
• 分子式: C16H26N6O4
• 平均质量: 366.41544
• 单一同位素质量: 366.20155334
• SMILES: n1nn(cn1)CCCC(=O)N1C(CC(=O)N2CCC(CC2)O)COCC1
• Canonical SMILES: OC1CCN(CC1)C(=O)CC1COCCN1C(=O)CCCn1cnnn1
• InChI: InChI=1S/C16H26N6O4/c23-14-3-6-20(7-4-14)16(25)10-13-11-26-9-8-22(13)15(24)2-1-5-21-12-17-18-19-21/h12-14,23H,1-11H2
• InChIKey: GZWZWSLJZYQMKG-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}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 1-({4-[4-(1H-tetrazol-1-yl)butanoyl]-3-morpholinyl}acetyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.48849
• LogD (pH = 7.4): -2.4884899
• Log P: -2.4884899
• 摩尔折射率: 105.5578 cm^3
• 极化性: 35.454273 Å^3
• 极化表面积: 113.68 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: 1
• Log P: -1.42
• LOG S: -1.97
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 6