4-[2-(1H-pyrazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 408956
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H25N5O/c27-21(20-5-1-4-19(16-20)17-26-12-3-10-23-26)24-13-6-18(7-14-24)8-15-25-11-2-9-22-25/h1-5,9-12,16,18H,6-8,13-15,17H2
• InChIKey: NJCUVJSZELTUDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.48827
• LogD (pH = 7.4): 2.4885263
• Log P: 2.4885297
• 摩尔折射率: 128.3662 cm^3
• 极化性: 39.804356 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: 0.9
• LOG S: -2.62
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6