1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 512238
• 分子式: C16H25N9O2
• 平均质量: 375.4288
• 单一同位素质量: 375.21312109
• SMILES: n1(c(nnc1C1CCN(C(=O)Cn2nnnc2)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)Cn1cnnn1
• InChI: InChI=1S/C16H25N9O2/c1-22-14(10-23-6-8-27-9-7-23)18-19-16(22)13-2-4-24(5-3-13)15(26)11-25-12-17-20-21-25/h12-13H,2-11H2,1H3
• InChIKey: HEHWKKCFJYLEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 4-({4-methyl-5-[1-(1H-tetrazol-1-ylacetyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -2.2618802
• LogD (pH = 7.4): -2.196216
• Log P: -2.1953113
• 摩尔折射率: 112.4836 cm^3
• 极化性: 36.874447 Å^3

Provided by Chembridge

• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 0
• Log P: -1.09
• LOG S: -2.32