(3S,4S)-1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 674105
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(n(nc1C)CCO)C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: OCCn1nc(c(c1C)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H29N3O2/c1-16-22(17(2)26(24-16)11-12-27)14-25-10-9-21(23(28)15-25)20-8-7-18-5-3-4-6-19(18)13-20/h3-8,13,21,23,27-28H,9-12,14-15H2,1-2H3/t21-,23+/m0/s1
• InChIKey: BVAZRFPNEFHPAQ-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.416568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6910921
• LogD (pH = 7.4): 1.0451847
• Log P: 2.2470481
• 摩尔折射率: 124.0579 cm^3
• 极化性: 44.385696 Å^3
• 极化表面积: 61.52 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: 2
• Log P: 2.51
• LOG S: -3.1
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5