1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 626855
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1c[nH]nc1C1CCCCC1)N1CCCC1
• InChI: InChI=1S/C26H36N4O2/c31-26(30-14-4-5-15-30)21-8-10-23(11-9-21)32-24-12-16-29(17-13-24)19-22-18-27-28-25(22)20-6-2-1-3-7-20/h8-11,18,20,24H,1-7,12-17,19H2,(H,27,28)
• InChIKey: RGIBBVYTDNSKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 14.783413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4386284
• LogD (pH = 7.4): 3.1906054
• Log P: 3.8197
• 摩尔折射率: 128.4788 cm^3
• 极化性: 48.9582 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.58
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6