N-[(3-methoxyphenyl)methyl]-3-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 507906
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)cc(no1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C26H29N3O4/c1-32-22-11-5-7-20(15-22)17-27-25(30)13-12-19-8-6-14-29(18-19)26(31)24-16-23(28-33-24)21-9-3-2-4-10-21/h2-5,7,9-11,15-16,19H,6,8,12-14,17-18H2,1H3,(H,27,30)
• InChIKey: IENLALZNNXOJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[(3-phenyl-5-isoxazolyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.070784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.35663
• LogD (pH = 7.4): 3.3566303
• Log P: 3.3566303
• 摩尔折射率: 126.2892 cm^3
• 极化性: 49.2669 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.0
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7