ethyl 4-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 404896
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C22H37N5O2/c1-2-29-22(28)27-13-11-26(12-14-27)20-9-6-10-25(17-20)16-19-15-23-24-21(19)18-7-4-3-5-8-18/h15,18,20H,2-14,16-17H2,1H3,(H,23,24)
• InChIKey: XFULBQISULUWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.783402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.020039793
• LogD (pH = 7.4): 1.7689992
• Log P: 2.9980211
• 摩尔折射率: 116.0056 cm^3
• 极化性: 44.811604 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -3.85
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4