1-(2-phenylethyl)-4-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]piperidine

• ChemBase编号: 605665
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)c2n[nH]cc2)CC(C2CCN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCC(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c26-21(20-6-11-22-23-20)25-15-10-19(16-25)18-8-13-24(14-9-18)12-7-17-4-2-1-3-5-17/h1-6,11,18-19H,7-10,12-16H2,(H,22,23)
• InChIKey: WWLVUEHVDNQDGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-4-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]piperidine
• IUPAC传统名: 1-(2-phenylethyl)-4-[1-(1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]piperidine
• 别名: 1-(2-phenylethyl)-4-[1-(1H-pyrazol-3-ylcarbonyl)-3-pyrrolidinyl]piperidine

理论计算性质

JChem

• Acid pKa: 10.3865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6690539
• LogD (pH = 7.4): 0.6037786
• Log P: 2.42532
• 摩尔折射率: 105.2999 cm^3
• 极化性: 39.824036 Å^3
• 极化表面积: 52.23 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: 2.48
• LOG S: -4.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5