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

• ChemBase编号: 390671
• 分子式: C30H28N4O3
• 平均质量: 492.56832
• 单一同位素质量: 492.21614078
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)COc2ccc(C(=O)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C30H28N4O3/c1-21(35)22-9-11-26(12-10-22)37-20-28(36)34-17-5-8-25(19-34)29-27(23-6-3-2-4-7-23)18-32-30(33-29)24-13-15-31-16-14-24/h2-4,6-7,9-16,18,25H,5,8,17,19-20H2,1H3
• InChIKey: ZVZJDAUICZSLRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}ethanone
• 别名: 1-[4-(2-oxo-2-{3-[5-phenyl-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}ethoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.094362
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.862114
• LogD (pH = 7.4): 3.8646975
• Log P: 3.8647306
• 摩尔折射率: 151.9126 cm^3
• 极化性: 56.26914 Å^3
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.31
• LOG S: -5.32
• 极化表面积: 85.28 Å^2
• 可自由旋转的化学键: 7