1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 320616
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(c1c2c(onc2C)nc(c1)C)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCCCC1CCn1ccnc1C)C
• InChI: InChI=1S/C20H25N5O2/c1-13-12-17(18-14(2)23-27-19(18)22-13)20(26)25-9-5-4-6-16(25)7-10-24-11-8-21-15(24)3/h8,11-12,16H,4-7,9-10H2,1-3H3
• InChIKey: NJBAFKJRADFEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 3,6-dimethyl-4-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)isoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.05440437
• LogD (pH = 7.4): 0.8223318
• Log P: 1.0672761
• 摩尔折射率: 102.737 cm^3
• 极化性: 38.986942 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.34
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4