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

• ChemBase编号: 332610
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1nn(cn1)CCC(=O)N1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)CCn1cnnn1
• InChI: InChI=1S/C17H23N5O2/c23-16-6-3-4-14(12-16)7-8-15-5-1-2-10-22(15)17(24)9-11-21-13-18-19-20-21/h3-4,6,12-13,15,23H,1-2,5,7-11H2
• InChIKey: MAMTWLOAHGJURP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 103.6959 cm^3
• 极化性: 34.508003 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.465649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7723411
• LogD (pH = 7.4): 1.7686923
• Log P: 1.7723881

Provided by Chembridge

• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.73