2-[({1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 862999
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCC(C1)OCc1ccccn1)C
• InChI: InChI=1S/C19H25N3O3/c1-14(2)10-16-11-18(25-21-16)19(23)22-9-5-7-17(12-22)24-13-15-6-3-4-8-20-15/h3-4,6,8,11,14,17H,5,7,9-10,12-13H2,1-2H3
• InChIKey: PBNMGGQGOFLJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[(3-isobutyl-5-isoxazolyl)carbonyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.118
• LogD (pH = 7.4): 2.1260366
• Log P: 2.12614
• 摩尔折射率: 94.8055 cm^3
• 极化性: 36.164936 Å^3
• 极化表面积: 68.46 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: 0.64
• LOG S: -0.95
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6