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

• ChemBase编号: 661188
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: N1(C(=O)CCc2cnccc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)CCc1cccnc1
• InChI: InChI=1S/C23H24N2O2/c26-22-16-25(23(27)10-7-17-4-3-12-24-15-17)13-11-21(22)20-9-8-18-5-1-2-6-19(18)14-20/h1-6,8-9,12,14-15,21-22,26H,7,10-11,13,16H2/t21-,22+/m0/s1
• InChIKey: QGIBSDALKRSRJH-FCHUYYIVSA-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-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-(3-pyridin-3-ylpropanoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6501043
• LogD (pH = 7.4): 2.7406938
• Log P: 2.7420158
• 摩尔折射率: 105.9456 cm^3
• 极化性: 42.3945 Å^3
• 极化表面积: 53.43 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: 2.43
• LOG S: -2.6
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4