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

• ChemBase编号: 641262
• 分子式: C30H30N4O2
• 平均质量: 478.5848
• 单一同位素质量: 478.23687622
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)C)c1ccncc1
• InChI: InChI=1S/C30H30N4O2/c1-21-4-3-5-26(18-21)27-19-32-29(24-10-14-31-15-11-24)33-28(27)23-12-16-34(17-13-23)20-22-6-8-25(9-7-22)30(35)36-2/h3-11,14-15,18-19,23H,12-13,16-17,20H2,1-2H3
• InChIKey: FVHRXRFBRBDVJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5974805
• LogD (pH = 7.4): 4.326767
• Log P: 5.7272797
• 摩尔折射率: 153.1096 cm^3
• 极化性: 56.479515 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.89
• LOG S: -6.4
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6