(3R,4R)-1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 532680
• 分子式: C23H31NO4
• 平均质量: 385.49654
• 单一同位素质量: 385.22530848
• SMILES: [C@]1([C@@H](CN(Cc2oc(cc2)c2ccc(cc2)OC)CC1)C)(C1CCOCC1)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C23H31NO4/c1-17-15-24(12-11-23(17,25)19-9-13-27-14-10-19)16-21-7-8-22(28-21)18-3-5-20(26-2)6-4-18/h3-8,17,19,25H,9-16H2,1-2H3/t17-,23+/m1/s1
• InChIKey: MLOOCVAKURYAKR-HXOBKFHXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-{[5-(4-methoxyphenyl)-2-furyl]methyl}-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6025648
• LogD (pH = 7.4): 1.0468554
• Log P: 2.527383
• 摩尔折射率: 109.7923 cm^3
• 极化性: 44.141033 Å^3
• 极化表面积: 55.07 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.33
• 极化表面积: 55.07 Å^2
• 可自由旋转的化学键: 5