2-(4-chloro-2-methylphenoxy)-1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 746414
• 分子式: C29H27ClN4O2
• 平均质量: 499.00328
• 单一同位素质量: 498.1822538
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)COc2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C29H27ClN4O2/c1-20-16-24(30)9-10-26(20)36-19-27(35)34-15-5-8-23(18-34)28-25(21-6-3-2-4-7-21)17-32-29(33-28)22-11-13-31-14-12-22/h2-4,6-7,9-14,16-17,23H,5,8,15,18-19H2,1H3
• InChIKey: YTUAQEUSSLVTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 4-{1-[(4-chloro-2-methylphenoxy)acetyl]-3-piperidinyl}-5-phenyl-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 16.580107
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.454697
• LogD (pH = 7.4): 5.4572806
• Log P: 5.457314
• 摩尔折射率: 151.3558 cm^3
• 极化性: 56.145588 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -6.81
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6