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

• ChemBase编号: 509887
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C20H21ClN4O2/c1-14-4-2-6-17(8-14)27-13-15-5-3-7-24(10-15)19(26)18-12-25-11-16(21)9-22-20(25)23-18/h2,4,6,8-9,11-12,15H,3,5,7,10,13H2,1H3
• InChIKey: QHPXZRWJUCRVID-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-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3-(3-methylphenoxymethyl)piperidine
• 别名: 6-chloro-2-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)imidazo[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): 2.7629662
• LogD (pH = 7.4): 2.7629724
• Log P: 2.7629724
• 摩尔折射率: 105.8388 cm^3
• 极化性: 39.52264 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.55
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4