3-[2-(3-methoxyphenyl)ethyl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 601670
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C22H26N4O2/c1-16-20(26-13-5-11-23-22(26)24-16)21(27)25-12-4-7-18(15-25)10-9-17-6-3-8-19(14-17)28-2/h3,5-6,8,11,13-14,18H,4,7,9-10,12,15H2,1-2H3
• InChIKey: KTXHOOWGKSQWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-methoxyphenyl)ethyl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 3-[2-(3-methoxyphenyl)ethyl]-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-2-methylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.237192
• LogD (pH = 7.4): 2.2372668
• Log P: 2.2372677
• 摩尔折射率: 110.5042 cm^3
• 极化性: 41.21111 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.84
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4