3-[(3R,4S)-4-(dimethylamino)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 789706
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(cn(nc1C)c1ccccc1)CN1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C21H32N4O/c1-17-19(16-25(22-17)20-9-5-4-6-10-20)15-24-12-11-21(23(2)3)18(14-24)8-7-13-26/h4-6,9-10,16,18,21,26H,7-8,11-15H2,1-3H3/t18-,21+/m1/s1
• InChIKey: MAXXUEJQPAVPDV-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9369698
• LogD (pH = 7.4): -0.9164317
• Log P: 2.0904198
• 摩尔折射率: 108.5521 cm^3
• 极化性: 42.3951 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.49
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7