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

• ChemBase编号: 639072
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cc(OCC)ccc2)CCC1)C
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-5-27-17-10-6-8-15(12-17)20(26)25-11-7-9-16(13-25)19-22-21-18(24(19)4)14-23(2)3/h6,8,10,12,16H,5,7,9,11,13-14H2,1-4H3
• InChIKey: BATVWFTXSIZNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(3-ethoxybenzoyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(3-ethoxybenzoyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(3-ethoxybenzoyl)piperidin-3-yl]-4-methyl-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): 0.14071348
• LogD (pH = 7.4): 1.1271799
• Log P: 1.1783669
• 摩尔折射率: 108.1619 cm^3
• 极化性: 40.34116 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: 1.48
• LOG S: -3.17
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6