3-hydroxy-1-(2-phenylethyl)-3-({[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 404360
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1n[nH]c(n1)CCNCC1(C(=O)N(CCc2ccccc2)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1nnn[nH]1)CCc1ccccc1
• InChI: InChI=1S/C17H24N6O2/c24-16-17(25,13-18-10-7-15-19-21-22-20-15)9-4-11-23(16)12-8-14-5-2-1-3-6-14/h1-3,5-6,18,25H,4,7-13H2,(H,19,20,21,22)
• InChIKey: GVIQSEQDUMUAGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-phenylethyl)-3-({[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-phenylethyl)-3-({[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(2-phenylethyl)-3-({[2-(1H-tetrazol-5-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 4.6864066
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5782498
• LogD (pH = 7.4): -1.5148484
• Log P: -1.5186621
• 摩尔折射率: 96.2041 cm^3
• 极化性: 35.97526 Å^3
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.05
• LOG S: -2.98
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 8