3-[2-chloro-5-(morpholin-4-yl)phenyl]-1-[(1-ethylpiperidin-2-yl)methyl]urea

• ChemBase编号: 349446
• 分子式: C19H29ClN4O2
• 平均质量: 380.91216
• 单一同位素质量: 380.19790387
• SMILES: C(=O)(Nc1cc(N2CCOCC2)ccc1Cl)NCC1N(CC)CCCC1
• Canonical SMILES: CCN1CCCCC1CNC(=O)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C19H29ClN4O2/c1-2-23-8-4-3-5-16(23)14-21-19(25)22-18-13-15(6-7-17(18)20)24-9-11-26-12-10-24/h6-7,13,16H,2-5,8-12,14H2,1H3,(H2,21,22,25)
• InChIKey: OUYQILGPTDDUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(morpholin-4-yl)phenyl]-1-[(1-ethylpiperidin-2-yl)methyl]urea
• IUPAC传统名: 3-[2-chloro-5-(morpholin-4-yl)phenyl]-1-[(1-ethylpiperidin-2-yl)methyl]urea
• 别名: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-[(1-ethylpiperidin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.111358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09520299
• LogD (pH = 7.4): 1.629035
• Log P: 2.8802605
• 摩尔折射率: 107.3822 cm^3
• 极化性: 40.383785 Å^3
• 极化表面积: 56.84 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.34
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5