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

• ChemBase编号: 759064
• 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)c(nn(c1)C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C17H28N4O3/c1-13-16(11-19(2)18-13)17(23)21-9-14(7-15(10-21)12-22)8-20-3-5-24-6-4-20/h11,14-15,22H,3-10,12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: QFVRQEYVMZZTPT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(1,3-dimethylpyrazole-4-carbonyl)-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-5-(4-morpholinylmethyl)-3-piperidinyl]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): -2.599632
• LogD (pH = 7.4): -1.1050086
• Log P: -0.88921744
• 摩尔折射率: 103.971 cm^3
• 极化性: 35.17503 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -1.78
• LOG S: -1.44
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4