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

• ChemBase编号: 559631
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C17H22ClN3O2/c1-11-17(18)15(20-19-11)9-21-7-6-14(16(22)10-21)12-4-3-5-13(8-12)23-2/h3-5,8,14,16,22H,6-7,9-10H2,1-2H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: POFFXMNDJGDZGL-GOEBONIOSA-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-(3-methoxyphenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.666502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65668154
• LogD (pH = 7.4): 1.8901713
• Log P: 1.9908106
• 摩尔折射率: 92.0952 cm^3
• 极化性: 35.308598 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -2.94
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4