1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propan-1-one

• ChemBase编号: 703425
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(n(nnn1)C)SCCC(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)CCSc1nnnn1C
• InChI: InChI=1S/C18H25N5O2S/c1-22-18(19-20-21-22)26-13-11-17(25)23-12-3-2-4-15(23)8-5-14-6-9-16(24)10-7-14/h6-7,9-10,15,24H,2-5,8,11-13H2,1H3
• InChIKey: ZIHURWMTTNBWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propan-1-one
• IUPAC传统名: 1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propan-1-one
• 别名: 4-[2-(1-{3-[(1-methyl-1H-tetrazol-5-yl)thio]propanoyl}piperidin-2-yl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9810345
• LogD (pH = 7.4): 2.9777048
• Log P: 2.9810774
• 摩尔折射率: 115.9773 cm^3
• 极化性: 39.344997 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.52
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7