N-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 317658
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(C(=O)N2CC(N(CCc3ncccc3)C)CCC2)cc(no1)c1ccccc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1onc(c1)c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C23H26N4O2/c1-26(15-12-19-10-5-6-13-24-19)20-11-7-14-27(17-20)23(28)22-16-21(25-29-22)18-8-3-2-4-9-18/h2-6,8-10,13,16,20H,7,11-12,14-15,17H2,1H3
• InChIKey: MHXFKENELHCHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: N-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: N-methyl-1-[(3-phenyl-5-isoxazolyl)carbonyl]-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0033784276
• LogD (pH = 7.4): 1.750289
• Log P: 2.8983548
• 摩尔折射率: 112.8767 cm^3
• 极化性: 44.262627 Å^3
• 极化表面积: 62.47 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: 2.88
• LOG S: -3.97
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6