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

• ChemBase编号: 541857
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(nnnc1)CC(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Cn1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C17H24N6O/c1-21(11-9-15-6-3-2-4-7-15)16-8-5-10-22(12-16)17(24)13-23-14-18-19-20-23/h2-4,6-7,14,16H,5,8-13H2,1H3
• InChIKey: WFPMOKRLRWISKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N-methyl-N-(2-phenylethyl)-1-(1H-tetrazol-1-ylacetyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.220268
• LogD (pH = 7.4): -0.61584526
• Log P: 0.9684479
• 摩尔折射率: 105.8327 cm^3
• 极化性: 35.33765 Å^3
• 极化表面积: 67.15 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: 2.33
• LOG S: -0.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6