4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{imidazo[1,2-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 577991
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1cnc2n1cccc2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H25N5O/c27-21(18-14-23-19-6-1-2-10-26(18)19)24-11-7-17(8-12-24)20-22-9-13-25(20)15-16-4-3-5-16/h1-2,6,9-10,13-14,16-17H,3-5,7-8,11-12,15H2
• InChIKey: PYVHRLUTCIKFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{imidazo[1,2-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-{imidazo[1,2-a]pyridine-3-carbonyl}piperidine
• 别名: 3-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)imidazo[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): 0.938451
• LogD (pH = 7.4): 1.66899
• Log P: 1.7006619
• 摩尔折射率: 105.3171 cm^3
• 极化性: 39.411797 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: 1.86
• LOG S: -3.44
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4