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

• ChemBase编号: 354771
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H](C[C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C18H30N4O3/c1-2-3-17-16(9-19-20-17)18(24)22-11-14(8-15(12-22)13-23)10-21-4-6-25-7-5-21/h9,14-15,23H,2-8,10-13H2,1H3,(H,19,20)/t14-,15-/m1/s1
• InChIKey: ROWAFXMDPHVHAX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-(morpholin-4-ylmethyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-(4-morpholinylmethyl)-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 11.469654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5787314
• LogD (pH = 7.4): -0.083829194
• Log P: 0.132211
• 摩尔折射率: 97.9829 cm^3
• 极化性: 37.08744 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.59
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6