ethyl 4-[(4-{[4-(3-methylphenyl)phenyl]carbamoyl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 507286
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(c(CN2CCC(C(=O)Nc3ccc(c4cc(ccc4)C)cc3)CC2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C26H30N4O3/c1-3-33-26(32)24-22(16-27-29-24)17-30-13-11-20(12-14-30)25(31)28-23-9-7-19(8-10-23)21-6-4-5-18(2)15-21/h4-10,15-16,20H,3,11-14,17H2,1-2H3,(H,27,29)(H,28,31)
• InChIKey: HOQPGVSYNZXCHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[4-(3-methylphenyl)phenyl]carbamoyl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[4-(3-methylphenyl)phenyl]carbamoyl}piperidin-1-yl)methyl]-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-[(4-{[(3'-methyl-4-biphenylyl)amino]carbonyl}-1-piperidinyl)methyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8541784
• LogD (pH = 7.4): 4.264488
• Log P: 4.433021
• 摩尔折射率: 131.5266 cm^3
• 极化性: 50.6028 Å^3
• 极化表面积: 87.32 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: 4.4
• LOG S: -6.21
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6