2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 647935
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(nc(nc1C)C)CC(=O)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)Cn1nc(nc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-13-10-17(27-4)7-8-18(13)20(26)16-6-5-9-23(11-16)19(25)12-24-15(3)21-14(2)22-24/h7-8,10,16H,5-6,9,11-12H2,1-4H3
• InChIKey: YFJGUHJRADIRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-1-[3-(4-methoxy-2-methylbenzoyl)piperidin-1-yl]ethanone
• 别名: {1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-3-piperidinyl}(4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.679111
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7349187
• LogD (pH = 7.4): 1.7357093
• Log P: 1.7357194
• 摩尔折射率: 114.4502 cm^3
• 极化性: 38.941822 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.16
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4