1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-4-(1H-pyrazol-3-yl)piperidine

• ChemBase编号: 544298
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(cc[nH]1)C1CCN(Cc2ccc(cc2)OCCn2cncc2)CC1
• Canonical SMILES: c1[nH]nc(c1)C1CCN(CC1)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C20H25N5O/c1-3-19(26-14-13-25-12-9-21-16-25)4-2-17(1)15-24-10-6-18(7-11-24)20-5-8-22-23-20/h1-5,8-9,12,16,18H,6-7,10-11,13-15H2,(H,22,23)
• InChIKey: VFHBOLLLATXBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-4-(1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-4-(1H-pyrazol-3-yl)piperidine
• 别名: 1-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-4-(1H-pyrazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.13967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1000853
• LogD (pH = 7.4): 1.1005609
• Log P: 2.3691545
• 摩尔折射率: 103.0795 cm^3
• 极化性: 39.18105 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.98
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7