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

• ChemBase编号: 681588
• 分子式: C29H28N4O2
• 平均质量: 464.55822
• 单一同位素质量: 464.22122616
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)COc2ccccc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)COc1ccccc1)c1ccncc1
• InChI: InChI=1S/C29H28N4O2/c1-21-6-5-7-24(18-21)26-19-31-29(23-10-14-30-15-11-23)32-28(26)22-12-16-33(17-13-22)27(34)20-35-25-8-3-2-4-9-25/h2-11,14-15,18-19,22H,12-13,16-17,20H2,1H3
• InChIKey: PFUHACJACKMPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-phenoxyethan-1-one
• IUPAC传统名: 1-{4-[5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-phenoxyethanone
• 别名: 5-(3-methylphenyl)-4-[1-(phenoxyacetyl)-4-piperidinyl]-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 16.586296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.74457
• LogD (pH = 7.4): 4.747153
• Log P: 4.747186
• 摩尔折射率: 146.705 cm^3
• 极化性: 54.328377 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.92
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6