N,1-dimethyl-N-{2-phenyl-1-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 517911
• 分子式: C29H31N5O3
• 平均质量: 497.58814
• 单一同位素质量: 497.24268988
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(C(N(C(=O)c2nn(cc2)C)C)Cc2ccccc2)CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)c1onc(c1)c1ccccc1)Cc1ccccc1)C
• InChI: InChI=1S/C29H31N5O3/c1-32-16-15-24(30-32)28(35)33(2)26(19-21-9-5-3-6-10-21)23-13-17-34(18-14-23)29(36)27-20-25(31-37-27)22-11-7-4-8-12-22/h3-12,15-16,20,23,26H,13-14,17-19H2,1-2H3
• InChIKey: KVRICVKJRWOPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{2-phenyl-1-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-{2-phenyl-1-[1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]ethyl}pyrazole-3-carboxamide
• 别名: N,1-dimethyl-N-(2-phenyl-1-{1-[(3-phenyl-5-isoxazolyl)carbonyl]-4-piperidinyl}ethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0439463
• LogD (pH = 7.4): 4.0439477
• Log P: 4.0439477
• 摩尔折射率: 153.7935 cm^3
• 极化性: 54.708874 Å^3
• 极化表面积: 84.47 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: 6
• 质子供体: 0
• Log P: 2.8
• LOG S: -6.22
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 7