3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine

• ChemBase编号: 532115
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H25N5O/c1-15-4-7-19-23-18(14-26(19)11-15)21(27)25-9-2-3-17(13-25)20-22-8-10-24(20)12-16-5-6-16/h4,7-8,10-11,14,16-17H,2-3,5-6,9,12-13H2,1H3
• InChIKey: KOZBRGYJJJIUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine
• 别名: 2-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-6-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7157243
• LogD (pH = 7.4): 2.3623745
• Log P: 2.3912714
• 摩尔折射率: 105.3538 cm^3
• 极化性: 39.335464 Å^3
• 极化表面积: 55.43 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: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.16
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4