(3R,4R)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropyl-3-methylpiperidin-4-ol

• ChemBase编号: 317183
• 分子式: C14H22ClN3O
• 平均质量: 283.79698
• 单一同位素质量: 283.14514002
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C14H22ClN3O/c1-9-7-18(6-5-14(9,19)11-3-4-11)8-12-13(15)10(2)16-17-12/h9,11,19H,3-8H2,1-2H3,(H,16,17)/t9-,14+/m1/s1
• InChIKey: MZFKMQKSEYCDBW-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-cyclopropyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropyl-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.632794
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26761988
• LogD (pH = 7.4): 1.1859738
• Log P: 1.3759717
• 摩尔折射率: 77.5342 cm^3
• 极化性: 29.91627 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -1.81
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3