({4-ethyl-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 345956
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(OC)ccc2)CC1)CN(C)C)CC
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-5-25-18(14-23(2)3)21-22-19(25)15-9-11-24(12-10-15)20(26)16-7-6-8-17(13-16)27-4/h6-8,13,15H,5,9-12,14H2,1-4H3
• InChIKey: AHOKTYNFLHFCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.012133422
• LogD (pH = 7.4): 0.9716471
• Log P: 1.0224594
• 摩尔折射率: 108.3159 cm^3
• 极化性: 40.341206 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.13
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6