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

• ChemBase编号: 708325
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: N1(C(=O)Cc2cnccc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C22H22N2O2/c25-21-15-24(22(26)12-16-4-3-10-23-14-16)11-9-20(21)19-8-7-17-5-1-2-6-18(17)13-19/h1-8,10,13-14,20-21,25H,9,11-12,15H2/t20-,21+/m0/s1
• InChIKey: TVKDADDRCIPPRE-LEWJYISDSA-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]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: (3S*,4S*)-4-(2-naphthyl)-1-(pyridin-3-ylacetyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.462086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2164133
• LogD (pH = 7.4): 2.2963004
• Log P: 2.2974472
• 摩尔折射率: 101.3446 cm^3
• 极化性: 40.54723 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: 2.34
• LOG S: -2.42
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3