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

• ChemBase编号: 371792
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(ncc2)OC)CC1)Cc1ncsc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H21N5O2S/c1-26-17-10-15(2-5-20-17)19(25)23-7-3-14(4-8-23)18-21-6-9-24(18)11-16-12-27-13-22-16/h2,5-6,9-10,12-14H,3-4,7-8,11H2,1H3
• InChIKey: BQJPAGXLHHDHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methoxy-4-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methoxy-4-({4-[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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79797816
• LogD (pH = 7.4): 1.4256694
• Log P: 1.4530628
• 摩尔折射率: 102.9368 cm^3
• 极化性: 38.844734 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.47
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5