3-[(3R,4S)-1-(1-methyl-1H-pyrazole-4-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 505318
• 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]([C@@H](N3CCOCC3)CC2)CCCO)cn(nc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C17H28N4O3/c1-19-12-15(11-18-19)17(23)21-5-4-16(14(13-21)3-2-8-22)20-6-9-24-10-7-20/h11-12,14,16,22H,2-10,13H2,1H3/t14-,16+/m1/s1
• InChIKey: UGJWKRLVTVCMDJ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-methyl-1H-pyrazole-4-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1-methylpyrazole-4-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-morpholin-4-ylpiperidin-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): -2.6636312
• LogD (pH = 7.4): -0.9835741
• Log P: -0.5608137
• 摩尔折射率: 103.9059 cm^3
• 极化性: 35.252583 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: -1.51
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5