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

• ChemBase编号: 694314
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(nnnc1)CC(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C17H23N5O2/c1-24-16-6-2-4-14(10-16)7-8-15-5-3-9-21(11-15)17(23)12-22-13-18-19-20-22/h2,4,6,10,13,15H,3,5,7-9,11-12H2,1H3
• InChIKey: PFVPTKDSYKKDOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-1-(1H-tetrazol-1-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5517135
• LogD (pH = 7.4): 1.5517135
• Log P: 1.5517136
• 摩尔折射率: 103.6086 cm^3
• 极化性: 34.50418 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.4
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5