(2E)-3-phenyl-1-{3-[5-phenyl-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}prop-2-en-1-one

• ChemBase编号: 793577
• 分子式: C29H26N4O
• 平均质量: 446.54294
• 单一同位素质量: 446.21066147
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C(=O)/C=C/c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1)/C=C/c1ccccc1
• InChI: InChI=1S/C29H26N4O/c34-27(14-13-22-8-3-1-4-9-22)33-19-7-12-25(21-33)28-26(23-10-5-2-6-11-23)20-31-29(32-28)24-15-17-30-18-16-24/h1-6,8-11,13-18,20,25H,7,12,19,21H2/b14-13+
• InChIKey: FUNFNTDYVIEHDF-BUHFOSPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.33934
• LogD (pH = 7.4): 5.3419247
• Log P: 5.3419576
• 摩尔折射率: 145.9639 cm^3
• 极化性: 53.616425 Å^3

Provided by Chembridge

• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -7.09