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

• ChemBase编号: 696908
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2cc(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C20H23N5OS/c1-2-17-10-15(5-6-21-17)20(26)25-8-3-4-16(11-25)19-22-7-9-24(19)12-18-13-27-14-23-18/h5-7,9-10,13-14,16H,2-4,8,11-12H2,1H3
• InChIKey: SAHMPNRLPQBYPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-ethyl-4-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-ethyl-4-({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): 1.3529382
• LogD (pH = 7.4): 1.9781315
• Log P: 2.00409
• 摩尔折射率: 105.2245 cm^3
• 极化性: 39.89733 Å^3
• 极化表面积: 63.91 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: 0.35
• LOG S: -3.59
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5