3-[(3R,4S)-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 580314
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C21H34N4O3/c1-23-19-7-3-2-6-17(19)20(22-23)21(27)25-9-8-18(16(15-25)5-4-12-26)24-10-13-28-14-11-24/h16,18,26H,2-15H2,1H3/t16-,18+/m1/s1
• InChIKey: HILQZMPBTNWFOC-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-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): -1.0404956
• LogD (pH = 7.4): 0.63214254
• Log P: 1.0413845
• 摩尔折射率: 121.0476 cm^3
• 极化性: 41.724434 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: -0.64
• LOG S: -2.81
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5