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

• ChemBase编号: 314782
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1(nnnc1)CC(=O)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Cn1cnnn1)Cc1ccncc1
• InChI: InChI=1S/C16H23N7O/c1-2-21(10-14-5-7-17-8-6-14)15-4-3-9-22(11-15)16(24)12-23-13-18-19-20-23/h5-8,13,15H,2-4,9-12H2,1H3
• InChIKey: IFJYMFGRLSIIRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0687811
• LogD (pH = 7.4): -1.3191366
• Log P: -0.18107776
• 摩尔折射率: 103.6694 cm^3
• 极化性: 34.528793 Å^3
• 极化表面积: 80.04 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: 7
• 质子供体: 0
• Log P: 1.13
• LOG S: 0.36
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5