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

• ChemBase编号: 739991
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C21H28N4O/c26-21(18-7-9-19(10-8-18)23-13-3-4-14-23)25-16-2-1-6-20(25)11-17-24-15-5-12-22-24/h5,7-10,12,15,20H,1-4,6,11,13-14,16-17H2
• InChIKey: KXYRAAIDKPQNJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.499073 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9790642
• LogD (pH = 7.4): 2.9846814
• Log P: 2.9847534
• 摩尔折射率: 116.5694 cm^3

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.61