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

• ChemBase编号: 380005
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: CCc1nn(c(c1CN1CC[C@H]([C@@H](C1)O)c1cccc(c1)OC)Cl)C
• InChI: InChI=1S/C19H26ClN3O2/c1-4-17-16(19(20)22(2)21-17)11-23-9-8-15(18(24)12-23)13-6-5-7-14(10-13)25-3/h5-7,10,15,18,24H,4,8-9,11-12H2,1-3H3/t15-,18+/m0/s1
• InChIKey: MWEDPSWZISNAKF-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4567375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5640173
• LogD (pH = 7.4): 2.2233212
• Log P: 2.610032
• 摩尔折射率: 112.0617 cm^3
• 极化性: 38.906254 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.56
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5