ethyl 4-(4-{4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate

• ChemBase编号: 784984
• 分子式: C24H34N6O3
• 平均质量: 454.56516
• 单一同位素质量: 454.26923898
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(N(Cc3[nH]ncc3)C)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N(Cc1[nH]ncc1)C
• InChI: InChI=1S/C24H34N6O3/c1-3-33-24(32)30-16-14-29(15-17-30)23(31)19-4-6-22(7-5-19)28-12-9-21(10-13-28)27(2)18-20-8-11-25-26-20/h4-8,11,21H,3,9-10,12-18H2,1-2H3,(H,25,26)
• InChIKey: KKPVRLJOMQZDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{4-[methyl(1H-pyrazol-5-ylmethyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{4-[methyl(2H-pyrazol-3-ylmethyl)amino]piperidin-1-yl}benzoyl)piperazine-1-carboxylate
• 别名: ethyl 4-(4-{4-[methyl(1H-pyrazol-5-ylmethyl)amino]-1-piperidinyl}benzoyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.998407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3316227
• LogD (pH = 7.4): 0.4391773
• Log P: 1.4048594
• 摩尔折射率: 129.6805 cm^3
• 极化性: 48.46923 Å^3
• 极化表面积: 85.01 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.27
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5