(3R,4R)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 660236
• 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(Cc2c(cc3c(c2)CCC3)OC)CC1)C)(C1CCOCC1)O
• Canonical SMILES: COc1cc2CCCc2cc1CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C22H33NO3/c1-16-14-23(9-8-22(16,24)20-6-10-26-11-7-20)15-19-12-17-4-3-5-18(17)13-21(19)25-2/h12-13,16,20,24H,3-11,14-15H2,1-2H3/t16-,22+/m1/s1
• InChIKey: ABRDRAHJGIQKAK-ZHRRBRCNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(6-methoxy-2,3-dihydro-1H-inden-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): -0.050392915
• LogD (pH = 7.4): 1.6795341
• Log P: 2.9075956
• 摩尔折射率: 105.2689 cm^3
• 极化性: 40.961243 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.27
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4