ethyl 4-[4-(4-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 355043
• 分子式: C26H38N6O3
• 平均质量: 482.61832
• 单一同位素质量: 482.30053911
• SMILES: n1[nH]c(c(c1C)CCNC1CCN(c2ccc(C(=O)N3CCN(C(=O)OCC)CC3)cc2)CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C26H38N6O3/c1-4-35-26(34)32-17-15-31(16-18-32)25(33)21-5-7-23(8-6-21)30-13-10-22(11-14-30)27-12-9-24-19(2)28-29-20(24)3/h5-8,22,27H,4,9-18H2,1-3H3,(H,28,29)
• InChIKey: LJDUDNCRRVZBRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.281271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.499346
• LogD (pH = 7.4): -0.7912887
• Log P: 1.7214031
• 摩尔折射率: 139.0045 cm^3
• 极化性: 51.913906 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -6.52
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6