1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 664640
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(CC2)CCn2nccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H27N5O/c1-17-16-18(2)27(24-17)21-6-4-20(5-7-21)22(28)25-13-8-19(9-14-25)10-15-26-12-3-11-23-26/h3-7,11-12,16,19H,8-10,13-15H2,1-2H3
• InChIKey: LHHXLSHQZHWAOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7514956
• LogD (pH = 7.4): 2.7529283
• Log P: 2.7529464
• 摩尔折射率: 122.9531 cm^3
• 极化性: 42.245975 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.8
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5