2,4-dimethyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 503848
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: C(=O)(c1c(cc(nc1)C)C)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H23N5OS/c1-14-8-15(2)22-9-18(14)20(26)25-6-3-4-16(10-25)19-21-5-7-24(19)11-17-12-27-13-23-17/h5,7-9,12-13,16H,3-4,6,10-11H2,1-2H3
• InChIKey: ULGPEPZUJRURDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2,4-dimethyl-5-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2,4-dimethyl-5-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.951761
• LogD (pH = 7.4): 1.7873759
• Log P: 1.8169756
• 摩尔折射率: 105.6388 cm^3
• 极化性: 39.822464 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: 0.38
• LOG S: -2.31
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4