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

• ChemBase编号: 665389
• 分子式: C19H26ClN5
• 平均质量: 359.89624
• 单一同位素质量: 359.18767354
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(Cc3n[nH]cc3)CCC2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1n[nH]cc1
• InChI: InChI=1S/C19H26ClN5/c20-16-3-1-4-18(13-16)24-9-11-25(12-10-24)19-5-2-8-23(15-19)14-17-6-7-21-22-17/h1,3-4,6-7,13,19H,2,5,8-12,14-15H2,(H,21,22)
• InChIKey: WBLXJWXXEZMMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]piperazine
• 别名: 1-(3-chlorophenyl)-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): 0.35817736
• LogD (pH = 7.4): 2.1523857
• Log P: 3.126792
• 摩尔折射率: 104.3496 cm^3
• 极化性: 39.741295 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: 2.75
• LOG S: -2.95
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 4