3-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-[(3R)-piperidin-3-yl]urea

• ChemBase编号: 730454
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: C(=O)(N1CCOCC1)c1cc(NC(=O)N[C@H]2CNCCC2)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCOCC1)N[C@@H]1CCCNC1
• InChI: InChI=1S/C17H23ClN4O3/c18-14-4-3-12(16(23)22-6-8-25-9-7-22)10-15(14)21-17(24)20-13-2-1-5-19-11-13/h3-4,10,13,19H,1-2,5-9,11H2,(H2,20,21,24)/t13-/m1/s1
• InChIKey: FSJCNAVFNJAMHM-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-[(3R)-piperidin-3-yl]urea
• IUPAC传统名: 3-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-[(3R)-piperidin-3-yl]urea
• 别名: N-[2-chloro-5-(morpholin-4-ylcarbonyl)phenyl]-N'-[(3R)-piperidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 12.01269
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.289671
• LogD (pH = 7.4): -1.2082496
• Log P: 0.8857845
• 摩尔折射率: 97.1811 cm^3
• 极化性: 36.625877 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 0.06
• LOG S: -3.24
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3