2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 320221
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(CC(=O)N2C[C@@H](CN3CCOCC3)C[C@@H](C2)CO)c([nH]nc1C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H30N4O3/c1-13-17(14(2)20-19-13)8-18(24)22-10-15(7-16(11-22)12-23)9-21-3-5-25-6-4-21/h15-16,23H,3-12H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: PACSBDNJHCAGOC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: [(3S*,5R*)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-(4-morpholinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.940985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6116083
• LogD (pH = 7.4): -1.0766528
• Log P: -0.8331668
• 摩尔折射率: 97.9561 cm^3
• 极化性: 37.21394 Å^3
• 极化表面积: 81.69 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: 2
• Log P: -0.58
• LOG S: -2.57
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5