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

• ChemBase编号: 448269
• 分子式: C30H30N4O3
• 平均质量: 494.5842
• 单一同位素质量: 494.23179084
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(C(N(C(=O)c2ncccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1ccccn1)C(C1CCN(CC1)C(=O)c1onc(c1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C30H30N4O3/c1-33(29(35)25-14-8-9-17-31-25)27(20-22-10-4-2-5-11-22)24-15-18-34(19-16-24)30(36)28-21-26(32-37-28)23-12-6-3-7-13-23/h2-14,17,21,24,27H,15-16,18-20H2,1H3
• InChIKey: DQQSJLOEKQKCGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3984
• LogD (pH = 7.4): 4.398415
• Log P: 4.3984156
• 摩尔折射率: 142.7332 cm^3
• 极化性: 55.24238 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 3.07
• LOG S: -6.21
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7