ethyl 4-({3-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperazine-1-carboxylate

• ChemBase编号: 577867
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(Oc2cc(CN3CCN(C(=O)OCC)CC3)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C26H35N5O4/c1-2-34-26(33)31-15-13-29(14-16-31)18-19-5-3-6-21(17-19)35-20-9-11-30(12-10-20)25(32)24-22-7-4-8-23(22)27-28-24/h3,5-6,17,20H,2,4,7-16,18H2,1H3,(H,27,28)
• InChIKey: GYJXSLXXNJADOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({3-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({3-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-(3-{[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]oxy}benzyl)-1-piperazinecarboxylate

理论计算性质

Provided by Chembridge

• LOG S: -5.9
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.83

JChem

• 摩尔折射率: 134.3783 cm^3
• 极化性: 50.82495 Å^3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.947366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3338381
• LogD (pH = 7.4): 2.3249335
• Log P: 2.3767726