3-(1-methyl-1H-imidazole-2-carbonyl)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine

• ChemBase编号: 840091
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(C(=O)C2CN(Cc3sc(nc3)c3ccccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-23-11-9-21-19(23)18(25)16-8-5-10-24(13-16)14-17-12-22-20(26-17)15-6-3-2-4-7-15/h2-4,6-7,9,11-12,16H,5,8,10,13-14H2,1H3
• InChIKey: QAVGSNJVKWJEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.793935
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97607714
• LogD (pH = 7.4): 2.696735
• Log P: 3.1966531
• 摩尔折射率: 114.0685 cm^3
• 极化性: 40.297726 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.26
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5