3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 386591
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1[nH]c(c(c1CCC(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C23H27N3O2/c1-15-16(2)24-25-21(15)9-10-23(28)26-12-11-20(22(27)14-26)19-8-7-17-5-3-4-6-18(17)13-19/h3-8,13,20,22,27H,9-12,14H2,1-2H3,(H,24,25)/t20-,22+/m0/s1
• InChIKey: PKNIWWCFZTXPGR-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4S*)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.439644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.850532
• LogD (pH = 7.4): 2.850768
• Log P: 2.850771
• 摩尔折射率: 111.557 cm^3
• 极化性: 43.603683 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.86
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4