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

• ChemBase编号: 686415
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N1(C(=O)C(OC)(C)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: COC(C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)(C)C
• InChI: InChI=1S/C20H25NO3/c1-20(2,24-3)19(23)21-11-10-17(18(22)13-21)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-18,22H,10-11,13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: WGUCNRHARRMEER-ZWKOTPCHSA-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-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• 别名: (3S*,4S*)-1-(2-methoxy-2-methylpropanoyl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.46195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5081885
• LogD (pH = 7.4): 2.5081885
• Log P: 2.5081885
• 摩尔折射率: 94.4402 cm^3
• 极化性: 38.049164 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.66
• LOG S: -3.86
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3