{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 828012
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)CNC(=O)N)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CNC(=O)N
• InChI: InChI=1S/C16H23N3O3/c1-16(22)7-8-19(14(20)10-18-15(17)21)11-13(16)9-12-5-3-2-4-6-12/h2-6,13,22H,7-11H2,1H3,(H3,17,18,21)/t13-,16+/m0/s1
• InChIKey: XDJBAYZPQONQSO-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethylurea
• 别名: N-{2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -0.3654325
• LogD (pH = 7.4): -0.36543253
• Log P: -0.3654325
• 摩尔折射率: 83.2144 cm^3
• 极化性: 32.20691 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.531598
• 质子受体: 3

Provided by Chembridge

• 质子供体: 3
• Log P: 0.52
• LOG S: -1.87
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3