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

• ChemBase编号: 568502
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: N1(C(=O)C(COC)(C)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: COCC(C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)(C)C
• InChI: InChI=1S/C21H27NO3/c1-21(2,14-25-3)20(24)22-11-10-18(19(23)13-22)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12,18-19,23H,10-11,13-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: PZESPOQRAMVOQL-RBUKOAKNSA-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-methoxy-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-methoxy-2,2-dimethylpropan-1-one
• 别名: (3S*,4S*)-1-(3-methoxy-2,2-dimethylpropanoyl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.462071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8426714
• LogD (pH = 7.4): 2.8426716
• Log P: 2.8426716
• 摩尔折射率: 99.0079 cm^3
• 极化性: 39.89436 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.11
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4