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

• ChemBase编号: 605690
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCC(CC1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C21H25N5O2/c1-13-11-17(18-14(2)24-28-20(18)23-13)21(27)25-8-5-16(6-9-25)19-22-7-10-26(19)12-15-3-4-15/h7,10-11,15-16H,3-6,8-9,12H2,1-2H3
• InChIKey: LNOAEFLVFBXKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}piperidine
• 别名: 4-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-3,6-dimethylisoxazolo[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): 0.6653879
• LogD (pH = 7.4): 1.3152242
• Log P: 1.3457417
• 摩尔折射率: 105.7086 cm^3
• 极化性: 40.097958 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: 0.67
• LOG S: -2.54
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4