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

• ChemBase编号: 684479
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: N1(C(=O)CCc2cc(OC)ccc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C21H31NO4/c1-16-15-22(11-10-21(16,24)18-8-12-26-13-9-18)20(23)7-6-17-4-3-5-19(14-17)25-2/h3-5,14,16,18,24H,6-13,15H2,1-2H3/t16-,21+/m1/s1
• InChIKey: JSYWQWXUSVEOJR-IERDGZPVSA-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-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
• 别名: (3R*,4R*)-1-[3-(3-methoxyphenyl)propanoyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

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): 1.6812395
• LogD (pH = 7.4): 1.6812397
• Log P: 1.6812397
• 摩尔折射率: 101.3692 cm^3
• 极化性: 39.691963 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: 2.28
• LOG S: -3.78
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5