1-phenyl-4-[1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]piperazine

• ChemBase编号: 349020
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: N1(C2CN(Cc3n[nH]cc3)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C19H27N5/c1-2-5-18(6-3-1)23-11-13-24(14-12-23)19-7-4-10-22(16-19)15-17-8-9-20-21-17/h1-3,5-6,8-9,19H,4,7,10-16H2,(H,20,21)
• InChIKey: CXBGXZOBGQELTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-phenyl-4-[1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]piperazine
• 别名: 1-phenyl-4-[1-(1H-pyrazol-3-ylmethyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.190958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32781807
• LogD (pH = 7.4): 1.4581592
• Log P: 2.5227473
• 摩尔折射率: 99.5448 cm^3
• 极化性: 37.89508 Å^3
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.21
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 4