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

• ChemBase编号: 763802
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H26N4O2/c1-12-16-14(18-17-12)7-8-15(20)19-9-3-5-13(11-19)6-4-10-21-2/h13H,3-11H2,1-2H3,(H,16,17,18)
• InChIKey: SCACIOANCCKWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-(3-methoxypropyl)-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): 1.0142683
• LogD (pH = 7.4): 1.0072906
• Log P: 1.0150623
• 摩尔折射率: 82.989 cm^3
• 极化性: 31.308535 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: 0.53
• LOG S: -1.8
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7