(3R,4S)-3,4-dimethyl-1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-4-ol

• ChemBase编号: 508861
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c2oc(cc2ccc1)C
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H21NO3/c1-11-10-18(8-7-17(11,3)20)16(19)14-6-4-5-13-9-12(2)21-15(13)14/h4-6,9,11,20H,7-8,10H2,1-3H3/t11-,17+/m1/s1
• InChIKey: CVFWGFHEOHGFOZ-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-(2-methyl-1-benzofuran-7-carbonyl)piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[(2-methyl-1-benzofuran-7-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7078828
• LogD (pH = 7.4): 1.7078828
• Log P: 1.7078828
• 摩尔折射率: 81.6995 cm^3
• 极化性: 32.085022 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.94
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 1