ethyl 4-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 325004
• 分子式: C22H35N5O3
• 平均质量: 417.545
• 单一同位素质量: 417.27399001
• SMILES: c1(C(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C22H35N5O3/c1-2-30-22(29)26-13-11-25(12-14-26)18-9-6-10-27(16-18)21(28)19-15-23-24-20(19)17-7-4-3-5-8-17/h15,17-18H,2-14,16H2,1H3,(H,23,24)
• InChIKey: HQXVFCUVIYURRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.193587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3403991
• LogD (pH = 7.4): 2.3061762
• Log P: 2.3546166
• 摩尔折射率: 116.3347 cm^3
• 极化性: 44.314785 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.87
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3