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

• ChemBase编号: 586734
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CCn2ncnc2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CCn1cncn1
• InChI: InChI=1S/C19H26N4O/c1-16-5-2-3-7-18(16)9-8-17-6-4-11-22(13-17)19(24)10-12-23-15-20-14-21-23/h2-3,5,7,14-15,17H,4,6,8-13H2,1H3
• InChIKey: DRXSAWGNELXMKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8214505
• LogD (pH = 7.4): 2.8216903
• Log P: 2.8216934
• 摩尔折射率: 107.4869 cm^3
• 极化性: 36.430084 Å^3
• 极化表面积: 51.02 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: 3.16
• LOG S: -3.57
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6