N-(1,2-oxazol-3-ylmethyl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 478917
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NCc2nocc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1nocc1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-23(20-8-9-22(24-16-20)25-17-21-12-15-29-26-21)27-13-10-19(11-14-27)7-6-18-4-2-1-3-5-18/h1-5,8-9,12,15-16,19H,6-7,10-11,13-14,17H2,(H,24,25)
• InChIKey: OLUCFHHRHNPJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(isoxazol-3-ylmethyl)-5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.75927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3382604
• LogD (pH = 7.4): 3.4499748
• Log P: 3.4516184
• 摩尔折射率: 114.8002 cm^3
• 极化性: 42.49812 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.49
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7