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

• ChemBase编号: 831986
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: c1(c(c2cc(ccc2)C)cnc(n1)C)C1CN(Cc2cc3c(OCC3)cc2)CCC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCCN(C1)Cc1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C26H29N3O/c1-18-5-3-6-21(13-18)24-15-27-19(2)28-26(24)23-7-4-11-29(17-23)16-20-8-9-25-22(14-20)10-12-30-25/h3,5-6,8-9,13-15,23H,4,7,10-12,16-17H2,1-2H3
• InChIKey: KJPFXULIVFHJGG-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]-2-methyl-5-(3-methylphenyl)pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
• 别名: 4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]-2-methyl-5-(3-methylphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8315465
• LogD (pH = 7.4): 3.520058
• Log P: 5.043981
• 摩尔折射率: 122.0733 cm^3
• 极化性: 48.001812 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -5.77
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4