[(3S,5R)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 685486
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@@H](C2)CO)cn(nc1)CC
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C17H28N4O3/c1-2-21-12-16(8-18-21)17(23)20-10-14(7-15(11-20)13-22)9-19-3-5-24-6-4-19/h8,12,14-15,22H,2-7,9-11,13H2,1H3/t14-,15+/m1/s1
• InChIKey: IZIAYGYBSAZEPS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(1-ethylpyrazole-4-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3767416
• LogD (pH = 7.4): -0.88065195
• Log P: -0.6637797
• 摩尔折射率: 104.1281 cm^3
• 极化性: 35.25242 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -1.7
• LOG S: -2.44
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5