3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[3-(3-methylphenoxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 384994
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(c(nnc1)CCC(=O)N1CC(COc2cc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C19H26N4O2/c1-15-5-3-7-17(11-15)25-13-16-6-4-10-23(12-16)19(24)9-8-18-21-20-14-22(18)2/h3,5,7,11,14,16H,4,6,8-10,12-13H2,1-2H3
• InChIKey: MPXGDQMWBRXVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[3-(3-methylphenoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-[3-(3-methylphenoxymethyl)piperidin-1-yl]propan-1-one
• 别名: 3-[(3-methylphenoxy)methyl]-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3739532
• LogD (pH = 7.4): 1.3741251
• Log P: 1.3741273
• 摩尔折射率: 98.8199 cm^3
• 极化性: 37.11741 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.58
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6