{4-[(3-methoxyphenyl)methyl]-1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}methanol

• ChemBase编号: 721622
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C1(C(=O)N2CCC(Cc3cc(OC)ccc3)(CC2)CO)ON=C(C1)C(C)C
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1ON=C(C1)C(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H30N2O4/c1-15(2)18-12-19(27-22-18)20(25)23-9-7-21(14-24,8-10-23)13-16-5-4-6-17(11-16)26-3/h4-6,11,15,19,24H,7-10,12-14H2,1-3H3
• InChIKey: UPWCUPPZODKTRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}methanol
• IUPAC传统名: [1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-(3-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.914484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.573816
• LogD (pH = 7.4): 2.5831752
• Log P: 2.5832958
• 摩尔折射率: 103.3856 cm^3
• 极化性: 40.351307 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -2.71
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4