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

• ChemBase编号: 647622
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H28N4O/c26-21(20-5-2-1-4-19(20)18-6-11-22-16-18)24-13-7-17(8-14-24)9-15-25-12-3-10-23-25/h1-5,10,12,17-18,22H,6-9,11,13-16H2
• InChIKey: IUXQVWCOGTUPRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1601616
• LogD (pH = 7.4): -0.7954403
• Log P: 2.0746465
• 摩尔折射率: 115.5932 cm^3
• 极化性: 39.729855 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.79
• LOG S: -2.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5