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

• ChemBase编号: 448040
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C1(C(=O)N2CCC(C(c3ncccc3)O)CC2)ON=C(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)C(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C23H27N3O4/c1-29-19-7-5-16(6-8-19)14-18-15-21(30-25-18)23(28)26-12-9-17(10-13-26)22(27)20-4-2-3-11-24-20/h2-8,11,17,21-22,27H,9-10,12-15H2,1H3
• InChIKey: KETIVIQHSBBSOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.545616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9651176
• LogD (pH = 7.4): 2.0172641
• Log P: 2.017969
• 摩尔折射率: 111.4908 cm^3
• 极化性: 43.59376 Å^3
• 极化表面积: 84.25 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.35
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5