1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 415537
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C20H28N4O2/c1-15-21-19(23-22-15)10-11-20(25)24-12-4-6-17(14-24)9-8-16-5-3-7-18(13-16)26-2/h3,5,7,13,17H,4,6,8-12,14H2,1-2H3,(H,21,22,23)
• InChIKey: IITVLDQIZARFOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-[2-(3-methoxyphenyl)ethyl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.80903
• LogD (pH = 7.4): 2.802053
• Log P: 2.8098247
• 摩尔折射率: 102.8673 cm^3
• 极化性: 38.94851 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.13
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7