1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 536657
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: n1c(nccc1C1CCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC1)c1ccccc1
• Canonical SMILES: COc1cc(CC(=O)N2CCC(CC2)c2ccnc(n2)c2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C26H29N3O4/c1-31-22-15-18(16-23(32-2)25(22)33-3)17-24(30)29-13-10-19(11-14-29)21-9-12-27-26(28-21)20-7-5-4-6-8-20/h4-9,12,15-16,19H,10-11,13-14,17H2,1-3H3
• InChIKey: NIZCWMPXLWGOII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 2-phenyl-4-{1-[(3,4,5-trimethoxyphenyl)acetyl]-4-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5538733
• LogD (pH = 7.4): 3.553917
• Log P: 3.5539174
• 摩尔折射率: 136.8339 cm^3
• 极化性: 49.329712 Å^3
• 极化表面积: 73.78 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: 4.07
• LOG S: -5.22
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 4