2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 718049
• 分子式: C23H31NO4
• 平均质量: 385.49654
• 单一同位素质量: 385.22530848
• SMILES: c1(c2c(oc1)cc(cc2C)C)CC(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1cc(C)c2c(c1)occ2CC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C23H31NO4/c1-15-10-16(2)22-18(14-28-20(22)11-15)12-21(25)24-7-6-23(26,17(3)13-24)19-4-8-27-9-5-19/h10-11,14,17,19,26H,4-9,12-13H2,1-3H3/t17-,23+/m1/s1
• InChIKey: YCBWVQSMODIEMG-HXOBKFHXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5803084
• LogD (pH = 7.4): 2.5803084
• Log P: 2.5803084
• 摩尔折射率: 109.2285 cm^3
• 极化性: 43.228836 Å^3
• 极化表面积: 62.91 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.77
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3