(3R,4R)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 846844
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C22H31NO4/c1-15-14-23(9-8-22(15,25)18-6-10-27-11-7-18)21(24)19-12-16-4-3-5-17(16)13-20(19)26-2/h12-13,15,18,25H,3-11,14H2,1-2H3/t15-,22+/m1/s1
• InChIKey: PZPNAKQUZDUTJN-QRQCRPRQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2641912
• LogD (pH = 7.4): 2.2641912
• Log P: 2.2641912
• 摩尔折射率: 105.598 cm^3
• 极化性: 40.43905 Å^3
• 极化表面积: 59.0 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: 2.32
• LOG S: -3.9
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3