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

• ChemBase编号: 455389
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: N1(C(=O)Cc2cc3c(cc2)cccc3)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H21NO3/c20-12-16-7-8-19(11-17(16)21)18(22)10-13-5-6-14-3-1-2-4-15(14)9-13/h1-6,9,16-17,20-21H,7-8,10-12H2/t16-,17-/m1/s1
• InChIKey: OLYGYMHBHZSRGN-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(naphthalen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(naphthalen-2-yl)ethanone
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-(2-naphthylacetyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434937
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.98619384
• LogD (pH = 7.4): 0.9861938
• Log P: 0.98619384
• 摩尔折射率: 85.2364 cm^3
• 极化性: 34.284824 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.28
• LOG S: -2.48
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3