1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-phenoxypropan-1-one

• ChemBase编号: 641066
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: N1(C(=O)CCOc2ccccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCOc1ccccc1
• InChI: InChI=1S/C20H29NO4/c1-16-15-21(11-10-20(16,23)17-7-12-24-13-8-17)19(22)9-14-25-18-5-3-2-4-6-18/h2-6,16-17,23H,7-15H2,1H3/t16-,20+/m1/s1
• InChIKey: PFQLDMOLVXGACJ-UZLBHIALSA-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]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-phenoxypropan-1-one
• 别名: (3R*,4R*)-3-methyl-1-(3-phenoxypropanoyl)-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3139187
• LogD (pH = 7.4): 1.3139187
• Log P: 1.3139188
• 摩尔折射率: 96.2446 cm^3
• 极化性: 37.855244 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.49
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5