1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 718215
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H26N4O3/c1-14-20-18(22-21-14)8-9-19(24)23-10-4-5-15(12-23)13-26-17-7-3-6-16(11-17)25-2/h3,6-7,11,15H,4-5,8-10,12-13H2,1-2H3,(H,20,21,22)
• InChIKey: ZKMZYPVXMZYPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-[(3-methoxyphenoxy)methyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.740732
• LogD (pH = 7.4): 1.7337549
• Log P: 1.7415266
• 摩尔折射率: 99.6601 cm^3
• 极化性: 37.87822 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.24
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7