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

• ChemBase编号: 337096
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CCn2ncnc2)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C19H26N4O2/c1-25-18-6-2-4-16(12-18)7-8-17-5-3-10-22(13-17)19(24)9-11-23-15-20-14-21-23/h2,4,6,12,14-15,17H,3,5,7-11,13H2,1H3
• InChIKey: HUGHKQISDQYGDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1503577
• LogD (pH = 7.4): 2.1505978
• Log P: 2.1506007
• 摩尔折射率: 108.9089 cm^3
• 极化性: 37.187866 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6