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

• ChemBase编号: 404733
• 分子式: C30H32N2O4
• 平均质量: 484.58608
• 单一同位素质量: 484.23620751
• SMILES: C1(C(=O)N2CCC(C(c3ccccc3)(c3ccccc3)O)CC2)ON=C(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C30H32N2O4/c1-35-27-14-8-9-22(20-27)19-26-21-28(36-31-26)29(33)32-17-15-25(16-18-32)30(34,23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-14,20,25,28,34H,15-19,21H2,1H3
• InChIKey: PHFPNZZGAAQPPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.216037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5078325
• LogD (pH = 7.4): 4.5114555
• Log P: 4.5115023
• 摩尔折射率: 138.798 cm^3
• 极化性: 54.0706 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.33
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6