2-methyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 467054
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H21N5OS/c1-14-4-2-6-17(22-14)19(25)24-8-3-5-15(10-24)18-20-7-9-23(18)11-16-12-26-13-21-16/h2,4,6-7,9,12-13,15H,3,5,8,10-11H2,1H3
• InChIKey: OCDFBYOSTIZXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methyl-6-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methyl-6-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0482619
• LogD (pH = 7.4): 1.6635736
• Log P: 1.6894045
• 摩尔折射率: 100.2256 cm^3
• 极化性: 38.067142 Å^3
• 极化表面积: 63.91 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: 0.2
• LOG S: -3.36
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4