4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 562000
• 分子式: C30H30N4O
• 平均质量: 462.5854
• 单一同位素质量: 462.2419616
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2cc3c(OCC3)cc2)CCC1
• Canonical SMILES: Cc1ccccc1c1cnc(nc1C1CCCN(C1)Cc1ccc2c(c1)CCO2)c1ccncc1
• InChI: InChI=1S/C30H30N4O/c1-21-5-2-3-7-26(21)27-18-32-30(23-10-13-31-14-11-23)33-29(27)25-6-4-15-34(20-25)19-22-8-9-28-24(17-22)12-16-35-28/h2-3,5,7-11,13-14,17-18,25H,4,6,12,15-16,19-20H2,1H3
• InChIKey: ZMAPVRLXOPLAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]-5-(2-methylphenyl)-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): 2.2721617
• LogD (pH = 7.4): 3.8320162
• Log P: 5.6535535
• 摩尔折射率: 150.7031 cm^3
• 极化性: 55.64791 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -5.9
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5