(3S,4S)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(dimethylamino)piperidin-3-ol

• ChemBase编号: 634692
• 分子式: C12H21ClN4O
• 平均质量: 272.77434
• 单一同位素质量: 272.14038899
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C[C@@H]([C@H](CC1)N(C)C)O
• Canonical SMILES: CN([C@H]1CCN(C[C@@H]1O)Cc1[nH]nc(c1Cl)C)C
• InChI: InChI=1S/C12H21ClN4O/c1-8-12(13)9(15-14-8)6-17-5-4-10(16(2)3)11(18)7-17/h10-11,18H,4-7H2,1-3H3,(H,14,15)/t10-,11-/m0/s1
• InChIKey: DNOKDZOJSOBGRR-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(dimethylamino)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-(dimethylamino)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(dimethylamino)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.619446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.252755
• LogD (pH = 7.4): -1.9197972
• Log P: 0.21075399
• 摩尔折射率: 74.1101 cm^3
• 极化性: 28.494396 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -0.75
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3