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

• ChemBase编号: 717215
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n2c(nc1C)cccc2)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccc2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H27N5O/c1-16-20(27-11-3-2-7-19(27)24-16)22(28)25-12-8-18(9-13-25)21-23-10-14-26(21)15-17-5-4-6-17/h2-3,7,10-11,14,17-18H,4-6,8-9,12-13,15H2,1H3
• InChIKey: GBLXORPEMZKHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidine
• 别名: 3-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-2-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): 1.0854218
• LogD (pH = 7.4): 1.80061
• Log P: 1.8320321
• 摩尔折射率: 109.9086 cm^3
• 极化性: 41.177097 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: 2.32
• LOG S: -3.93
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4