3-[(3R,4S)-4-(morpholin-4-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 318225
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)(CC1)Cn1nccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H32N4O3/c25-12-1-3-17-15-23(9-4-18(17)22-10-13-27-14-11-22)19(26)20(5-6-20)16-24-8-2-7-21-24/h2,7-8,17-18,25H,1,3-6,9-16H2/t17-,18+/m1/s1
• InChIKey: HPVGSCZDWNQYGA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-4-morpholin-4-yl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0347705
• LogD (pH = 7.4): -0.33377695
• Log P: 0.13187405
• 摩尔折射率: 114.707 cm^3
• 极化性: 40.323174 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.81
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7