1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 322359
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1(c(nn(c1=O)Cc1c(c(c(cn1)C)OC)C)C1CNCCC1)c1ccccc1
• Canonical SMILES: COc1c(C)cnc(c1C)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C22H27N5O2/c1-15-12-24-19(16(2)20(15)29-3)14-26-22(28)27(18-9-5-4-6-10-18)21(25-26)17-8-7-11-23-13-17/h4-6,9-10,12,17,23H,7-8,11,13-14H2,1-3H3
• InChIKey: LPVJMHICHFSHRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-phenyl-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16319667
• LogD (pH = 7.4): 1.3730811
• Log P: 3.2623816
• 摩尔折射率: 111.4933 cm^3
• 极化性: 42.92542 Å^3
• 极化表面积: 70.06 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.31
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5