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

• ChemBase编号: 433922
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)CCn2nccc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCn1cccn1
• InChI: InChI=1S/C21H23N3O2/c25-20-15-23(21(26)9-13-24-11-3-10-22-24)12-8-19(20)18-7-6-16-4-1-2-5-17(16)14-18/h1-7,10-11,14,19-20,25H,8-9,12-13,15H2/t19-,20+/m0/s1
• InChIKey: FYQBOXZUCOHGCE-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.462101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0200927
• LogD (pH = 7.4): 2.0202258
• Log P: 2.0202274
• 摩尔折射率: 111.8813 cm^3
• 极化性: 40.074764 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.61
• LOG S: -3.98
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4