3,3-diethyl-1-{[(3S,4S)-3-hydroxy-1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]methyl}urea

• ChemBase编号: 790176
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: N1(C(=O)C2(C)CCCCC2)C[C@H]([C@H](CNC(=O)N(CC)CC)CC1)O
• Canonical SMILES: CCN(C(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)C1(C)CCCCC1)CC
• InChI: InChI=1S/C19H35N3O3/c1-4-21(5-2)18(25)20-13-15-9-12-22(14-16(15)23)17(24)19(3)10-7-6-8-11-19/h15-16,23H,4-14H2,1-3H3,(H,20,25)/t15-,16+/m0/s1
• InChIKey: DRSCFUHBXGRUJZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-diethyl-1-{[(3S,4S)-3-hydroxy-1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]methyl}urea
• IUPAC传统名: 3,3-diethyl-1-{[(3S,4S)-3-hydroxy-1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]methyl}urea
• 别名: N,N-diethyl-N'-({(3S*,4S*)-3-hydroxy-1-[(1-methylcyclohexyl)carbonyl]piperidin-4-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.4755535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3712755
• LogD (pH = 7.4): 1.371281
• Log P: 1.3712811
• 摩尔折射率: 98.8361 cm^3
• 极化性: 38.45424 Å^3
• 极化表面积: 72.88 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: 2.46
• LOG S: -3.88
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5