(3R,4R)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 658346
• 分子式: C22H33NO3
• 平均质量: 359.50232
• 单一同位素质量: 359.24604392
• SMILES: [C@]1([C@@H](CN(CC1)Cc1cc2c(OC(C2)(C)C)cc1)C)(C1CCOCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C22H33NO3/c1-16-14-23(9-8-22(16,24)19-6-10-25-11-7-19)15-17-4-5-20-18(12-17)13-21(2,3)26-20/h4-5,12,16,19,24H,6-11,13-15H2,1-3H3/t16-,22+/m1/s1
• InChIKey: KSTSZMMEAFCGGA-ZHRRBRCNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41225713
• LogD (pH = 7.4): 1.282483
• Log P: 2.6369503
• 摩尔折射率: 104.7543 cm^3
• 极化性: 41.038883 Å^3
• 极化表面积: 41.93 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: 2.8
• LOG S: -3.2
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3