1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

• ChemBase编号: 417381
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(N2CCC(NC(=O)Nc3cc4c(OC(C4)C)cc3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)Nc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C21H23N5O2/c1-14-11-16-12-18(4-5-19(16)28-14)25-21(27)24-17-6-9-26(10-7-17)20-15(13-22)3-2-8-23-20/h2-5,8,12,14,17H,6-7,9-11H2,1H3,(H2,24,25,27)
• InChIKey: XVJGBMRQTMFYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• IUPAC传统名: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N'-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 14.1567335
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5497584
• LogD (pH = 7.4): 2.550675
• Log P: 2.5506866
• 摩尔折射率: 108.5138 cm^3
• 极化性: 40.050987 Å^3
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.21
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 3