4-[1-(3-chlorobenzoyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 319472
• 分子式: C27H23ClN4O
• 平均质量: 454.95072
• 单一同位素质量: 454.15603906
• SMILES: n1c(c(cnc1c1cnccc1)c1ccccc1)C1CCN(C(=O)c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1
• InChI: InChI=1S/C27H23ClN4O/c28-23-10-4-8-21(16-23)27(33)32-14-11-20(12-15-32)25-24(19-6-2-1-3-7-19)18-30-26(31-25)22-9-5-13-29-17-22/h1-10,13,16-18,20H,11-12,14-15H2
• InChIKey: MOTBNWSJJLNPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-chlorobenzoyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-[1-(3-chlorobenzoyl)piperidin-4-yl]-5-phenyl-2-(pyridin-3-yl)pyrimidine
• 别名: 4-[1-(3-chlorobenzoyl)-4-piperidinyl]-5-phenyl-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.044339
• LogD (pH = 7.4): 5.052946
• Log P: 5.053057
• 摩尔折射率: 141.177 cm^3
• 极化性: 51.665466 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -6.97
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4