1-{6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 839535
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: N1(c2ncc(C(=O)C)cc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CC(=O)c1ccc(nc1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H22N2O2/c1-15(25)19-8-9-22(23-13-19)24-11-10-20(21(26)14-24)18-7-6-16-4-2-3-5-17(16)12-18/h2-9,12-13,20-21,26H,10-11,14H2,1H3/t20-,21+/m0/s1
• InChIKey: SZKILDZSIGEIGU-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]pyridin-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 14.43798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1457896
• LogD (pH = 7.4): 3.2774491
• Log P: 3.2794385
• 摩尔折射率: 103.5663 cm^3
• 极化性: 40.45238 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.53
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3