2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 663164
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)N1CCC(c2nnc[nH]2)CC1)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C20H26N6O/c1-3-16(26-17-8-6-5-7-15(17)23-18(26)4-2)20(27)25-11-9-14(10-12-25)19-21-13-22-24-19/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,21,22,24)
• InChIKey: GZPIJPAWDNISMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
• 别名: 2-ethyl-1-(1-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}propyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.8943615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2886717
• LogD (pH = 7.4): 1.8096578
• Log P: 1.8303053
• 摩尔折射率: 105.0588 cm^3
• 极化性: 40.827065 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5