3-(2-chloro-4,6-dimethylphenyl)-1-[(3R,4R)-3-hydroxypiperidin-4-yl]urea

• ChemBase编号: 571157
• 分子式: C14H20ClN3O2
• 平均质量: 297.7805
• 单一同位素质量: 297.12440458
• SMILES: C(=O)(Nc1c(cc(cc1C)C)Cl)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(Nc1c(C)cc(cc1Cl)C)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C14H20ClN3O2/c1-8-5-9(2)13(10(15)6-8)18-14(20)17-11-3-4-16-7-12(11)19/h5-6,11-12,16,19H,3-4,7H2,1-2H3,(H2,17,18,20)/t11-,12-/m1/s1
• InChIKey: ISLQRYGPSDNZPR-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-4,6-dimethylphenyl)-1-[(3R,4R)-3-hydroxypiperidin-4-yl]urea
• IUPAC传统名: 3-(2-chloro-4,6-dimethylphenyl)-1-[(3R,4R)-3-hydroxypiperidin-4-yl]urea
• 别名: N-(2-chloro-4,6-dimethylphenyl)-N'-[(3R*,4R*)-3-hydroxypiperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 12.468969
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.4718015
• LogD (pH = 7.4): -0.30229393
• Log P: 1.6854377
• 摩尔折射率: 80.6351 cm^3
• 极化性: 30.564833 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.64
• LOG S: -2.77
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 2