1-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(4-methoxy-2-methylphenyl)urea

• ChemBase编号: 529027
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: C(=O)(Nc1c(cc(cc1)OC)C)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C15H23N3O3/c1-10-7-12(21-2)3-4-13(10)18-15(20)17-8-11-5-6-16-9-14(11)19/h3-4,7,11,14,16,19H,5-6,8-9H2,1-2H3,(H2,17,18,20)/t11-,14+/m0/s1
• InChIKey: CXNXKQDRKCVEFP-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(4-methoxy-2-methylphenyl)urea
• IUPAC传统名: 1-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(4-methoxy-2-methylphenyl)urea
• 别名: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-N'-(4-methoxy-2-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 14.188161
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.6324754
• LogD (pH = 7.4): -1.4764079
• Log P: 0.5278489
• 摩尔折射率: 82.2359 cm^3
• 极化性: 31.263544 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.41
• LOG S: -1.69
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4