1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3-(3-methylphenyl)piperidine

• ChemBase编号: 434515
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1CCCC(C1)c1cccc(c1)C
• InChI: InChI=1S/C19H19ClN4O/c1-13-4-2-5-14(8-13)15-6-3-7-23(10-15)18(25)17-12-24-11-16(20)9-21-19(24)22-17/h2,4-5,8-9,11-12,15H,3,6-7,10H2,1H3
• InChIKey: RUBBUDPUBXNIFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3-(3-methylphenyl)piperidine
• IUPAC传统名: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3-(3-methylphenyl)piperidine
• 别名: 6-chloro-2-{[3-(3-methylphenyl)-1-piperidinyl]carbonyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9577405
• LogD (pH = 7.4): 2.9577465
• Log P: 2.9577467
• 摩尔折射率: 99.844 cm^3
• 极化性: 36.985718 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.36
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2