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

• ChemBase编号: 313618
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2C(CCn3nccc3)CCCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C23H29N5O/c1-18-16-19(2)28(25-18)17-20-7-9-21(10-8-20)23(29)27-14-4-3-6-22(27)11-15-26-13-5-12-24-26/h5,7-10,12-13,16,22H,3-4,6,11,14-15,17H2,1-2H3
• InChIKey: OSRPWKLSAVCQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-[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): 2.9512725
• LogD (pH = 7.4): 2.9541402
• Log P: 2.9541767
• 摩尔折射率: 137.857 cm^3
• 极化性: 43.40786 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.87
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6