1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-(quinolin-3-yl)urea

• ChemBase编号: 760681
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C(=O)(Nc1cc2c(nc1)cccc2)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(Nc1cnc2c(c1)cccc2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H25N5O/c28-22(26-19-13-17-7-2-3-9-20(17)24-15-19)25-16-21(18-8-6-10-23-14-18)27-11-4-1-5-12-27/h2-3,6-10,13-15,21H,1,4-5,11-12,16H2,(H2,25,26,28)
• InChIKey: SQBPMZCODZFUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-(quinolin-3-yl)urea
• IUPAC传统名: 1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-(quinolin-3-yl)urea
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-N'-quinolin-3-ylurea

理论计算性质

JChem

• Acid pKa: 12.294868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47492173
• LogD (pH = 7.4): 2.1942983
• Log P: 2.6943197
• 摩尔折射率: 110.7027 cm^3
• 极化性: 43.52221 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.15
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5