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

• ChemBase编号: 501574
• 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)cnc1c1ccncc1)C1CN(C(=O)c2c(C(=O)OC)cccc2)CCC1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C30H28N4O3/c1-20-8-3-4-10-23(20)26-18-32-28(21-13-15-31-16-14-21)33-27(26)22-9-7-17-34(19-22)29(35)24-11-5-6-12-25(24)30(36)37-2/h3-6,8,10-16,18,22H,7,9,17,19H2,1-2H3
• InChIKey: JMSHUCIRSSECNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 2-{3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}benzoate
• 别名: methyl 2-({3-[5-(2-methylphenyl)-2-(4-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): 5.187472
• LogD (pH = 7.4): 5.190052
• Log P: 5.190085
• 摩尔折射率: 153.2847 cm^3
• 极化性: 55.977528 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: 3.5
• LOG S: -6.11
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 5