3-(2-methyl-1-benzofuran-5-yl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 702317
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(N(C1CCN(CC1)C)Cc1ccncc1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Nc1ccc2c(c1)cc(o2)C)Cc1ccncc1
• InChI: InChI=1S/C22H26N4O2/c1-16-13-18-14-19(3-4-21(18)28-16)24-22(27)26(15-17-5-9-23-10-6-17)20-7-11-25(2)12-8-20/h3-6,9-10,13-14,20H,7-8,11-12,15H2,1-2H3,(H,24,27)
• InChIKey: URRCIMYVVSGIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1-benzofuran-5-yl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-(2-methyl-1-benzofuran-5-yl)-1-(1-methylpiperidin-4-yl)-1-(pyridin-4-ylmethyl)urea
• 别名: N'-(2-methyl-1-benzofuran-5-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.10586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7050541
• LogD (pH = 7.4): 1.1580317
• Log P: 2.2170544
• 摩尔折射率: 111.2887 cm^3
• 极化性: 43.0291 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.0
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4