N-{1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 606250
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)c3ncccc3)C)Cc3ccccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1c(C)noc1C)Cc1ccccc1)C)c1ccccn1
• InChI: InChI=1S/C26H30N4O3/c1-18-24(19(2)33-28-18)26(32)30-15-12-21(13-16-30)23(17-20-9-5-4-6-10-20)29(3)25(31)22-11-7-8-14-27-22/h4-11,14,21,23H,12-13,15-17H2,1-3H3
• InChIKey: ZPBFYXWKBNGFIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.776245
• LogD (pH = 7.4): 2.7762697
• Log P: 2.7762702
• 摩尔折射率: 127.8327 cm^3
• 极化性: 47.816196 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -5.39
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6