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

• ChemBase编号: 647624
• 分子式: C21H29NO3
• 平均质量: 343.45986
• 单一同位素质量: 343.21474379
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H29NO3/c1-15-14-22(10-9-21(15,24)19-7-11-25-12-8-19)20(23)18-6-5-16-3-2-4-17(16)13-18/h5-6,13,15,19,24H,2-4,7-12,14H2,1H3/t15-,21+/m1/s1
• InChIKey: UARVYHXWDLKCHS-VFNWGFHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4218621
• LogD (pH = 7.4): 2.4218624
• Log P: 2.4218626
• 摩尔折射率: 99.1348 cm^3
• 极化性: 37.911015 Å^3
• 极化表面积: 49.77 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: 2.05
• LOG S: -3.46
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2