(3R,4R)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 686785
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: CCn1nc(c(c1C)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1)C
• InChI: InChI=1S/C17H30N4O2/c1-4-21-14(3)15(13(2)18-21)11-19-6-5-16(17(22)12-19)20-7-9-23-10-8-20/h16-17,22H,4-12H2,1-3H3/t16-,17-/m1/s1
• InChIKey: RWFSWRYDRRPOCG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.064928
• LogD (pH = 7.4): -0.9057509
• Log P: 0.14825308
• 摩尔折射率: 103.6166 cm^3
• 极化性: 35.585384 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -0.9
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3