1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-5-phenylpentane-1,5-dione

• ChemBase编号: 685107
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: N1(C(=O)CCCC(=O)c2ccccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C22H31NO4/c1-17-16-23(13-12-22(17,26)19-10-14-27-15-11-19)21(25)9-5-8-20(24)18-6-3-2-4-7-18/h2-4,6-7,17,19,26H,5,8-16H2,1H3/t17-,22+/m1/s1
• InChIKey: DPJXBLSNQRVVPQ-VGSWGCGISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-5-phenylpentane-1,5-dione
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-5-phenylpentane-1,5-dione
• 别名: 5-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-1-yl]-5-oxo-1-phenylpentan-1-one

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.265397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5836726
• LogD (pH = 7.4): 1.5836729
• Log P: 1.583673
• 摩尔折射率: 104.8945 cm^3
• 极化性: 40.911255 Å^3
• 极化表面积: 66.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.69
• 极化表面积: 66.84 Å^2