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

• ChemBase编号: 618905
• 分子式: C29H28N4O2
• 平均质量: 464.55822
• 单一同位素质量: 464.22122616
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)CCOc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1)CCOc1ccccc1
• InChI: InChI=1S/C29H28N4O2/c34-27(15-19-35-25-11-5-2-6-12-25)33-18-7-10-24(21-33)28-26(22-8-3-1-4-9-22)20-31-29(32-28)23-13-16-30-17-14-23/h1-6,8-9,11-14,16-17,20,24H,7,10,15,18-19,21H2
• InChIKey: ORDIFLPIKHQUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-phenoxy-1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-[1-(3-phenoxypropanoyl)-3-piperidinyl]-5-phenyl-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5814824
• LogD (pH = 7.4): 4.584066
• Log P: 4.5840993
• 摩尔折射率: 146.2092 cm^3
• 极化性: 54.408993 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.99
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7