2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 658276
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H27N7O/c1-14(2)23(3)12-17-20-21-22-25(17)13-18(26)24-10-5-4-8-16(24)15-7-6-9-19-11-15/h6-7,9,11,14,16H,4-5,8,10,12-13H2,1-3H3
• InChIKey: OURHNOFKHLOQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]ethanone
• 别名: N-methyl-N-[(1-{2-oxo-2-[2-(3-pyridinyl)-1-piperidinyl]ethyl}-1H-tetrazol-5-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.447603
• LogD (pH = 7.4): 0.62167704
• Log P: 0.6759846
• 摩尔折射率: 112.5398 cm^3
• 极化性: 38.200115 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: 0.6
• LOG S: -1.16
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5