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

• ChemBase编号: 463722
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(c(C(=O)N3CC(c4n(ccn4)C)CCC3)cc(n1)C1CC1)c(no2)C
• Canonical SMILES: O=C(c1cc(nc2c1c(C)no2)C1CC1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C20H23N5O2/c1-12-17-15(10-16(13-5-6-13)22-19(17)27-23-12)20(26)25-8-3-4-14(11-25)18-21-7-9-24(18)2/h7,9-10,13-14H,3-6,8,11H2,1-2H3
• InChIKey: SKHDNAGKCTWQLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.22
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.42

JChem

• 摩尔折射率: 101.0118 cm^3
• 极化性: 38.260162 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8184846
• LogD (pH = 7.4): 1.4700836
• Log P: 1.5008681