methyl 4-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 395584
• 分子式: C30H28N4O3
• 平均质量: 492.56832
• 单一同位素质量: 492.21614078
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C30H28N4O3/c1-20-6-3-4-8-25(20)26-19-32-28(24-7-5-15-31-18-24)33-27(26)21-13-16-34(17-14-21)29(35)22-9-11-23(12-10-22)30(36)37-2/h3-12,15,18-19,21H,13-14,16-17H2,1-2H3
• InChIKey: KGAJZOLXHGXPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 4-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidine-1-carbonyl}benzoate
• 别名: methyl 4-({4-[5-(2-methylphenyl)-2-(3-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.035432
• LogD (pH = 7.4): 5.0440345
• Log P: 5.0441456
• 摩尔折射率: 153.4387 cm^3
• 极化性: 55.977234 Å^3
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.35
• LOG S: -6.9
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 5