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

• ChemBase编号: 559426
• 分子式: C23H25ClN2O3
• 平均质量: 412.9092
• 单一同位素质量: 412.15537035
• SMILES: C1(C(=O)N2CCC(C(c3ccccc3)O)CC2)ON=C(C1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1=NOC(C1)C(=O)N1CCC(CC1)C(c1ccccc1)O
• InChI: InChI=1S/C23H25ClN2O3/c24-19-8-4-5-16(13-19)14-20-15-21(29-25-20)23(28)26-11-9-18(10-12-26)22(27)17-6-2-1-3-7-17/h1-8,13,18,21-22,27H,9-12,14-15H2
• InChIKey: WMXYRKTXRKRZNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.193376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7614384
• LogD (pH = 7.4): 3.7636676
• Log P: 3.7636962
• 摩尔折射率: 112.4364 cm^3
• 极化性: 43.832127 Å^3
• 极化表面积: 62.13 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: 4.31
• LOG S: -4.54
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5