(3R,4R)-1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 374780
• 分子式: C20H29NO2
• 平均质量: 315.44976
• 单一同位素质量: 315.21982917
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H29NO2/c1-15-14-21(19-12-16-4-2-3-5-17(16)13-19)9-8-20(15,22)18-6-10-23-11-7-18/h2-5,15,18-19,22H,6-14H2,1H3/t15-,20+/m1/s1
• InChIKey: XETVPISYCNZDRE-QRWLVFNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9693581
• LogD (pH = 7.4): 0.20770347
• Log P: 2.445898
• 摩尔折射率: 93.6593 cm^3
• 极化性: 36.611908 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.78
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2