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

• ChemBase编号: 324062
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nc(ccc2)C)CC1)Cc1ncsc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H21N5OS/c1-14-3-2-4-17(22-14)19(25)23-8-5-15(6-9-23)18-20-7-10-24(18)11-16-12-26-13-21-16/h2-4,7,10,12-13,15H,5-6,8-9,11H2,1H3
• InChIKey: VSNPIUROUITIDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.5061029
• Log P: 1.5334971
• 摩尔折射率: 100.3796 cm^3
• 极化性: 38.067234 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87834996

Provided by Chembridge

• Log P: 0.15
• LOG S: -3.32
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0