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

• ChemBase编号: 406982
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1(c(nnc1)CCC(=O)N1CC(CCC1)CCCOC)C
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C15H26N4O2/c1-18-12-16-17-14(18)7-8-15(20)19-9-3-5-13(11-19)6-4-10-21-2/h12-13H,3-11H2,1-2H3
• InChIKey: RNPKFQGRAIFEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-methoxypropyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 3-(3-methoxypropyl)-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): 0.0170873
• LogD (pH = 7.4): 0.017259177
• Log P: 0.01726137
• 摩尔折射率: 83.5708 cm^3
• 极化性: 31.315962 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.4
• LOG S: -1.69
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7