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

• ChemBase编号: 737590
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)c2cc(ncc2)OC)CCC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-28-19-12-17(6-8-23-19)21(27)26-10-3-5-18(15-26)20-24-9-11-25(20)14-16-4-2-7-22-13-16/h2,4,6-9,11-13,18H,3,5,10,14-15H2,1H3
• InChIKey: POSALGGOJWJJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methoxy-4-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methoxy-4-({3-[1-(pyridin-3-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): 0.836188
• LogD (pH = 7.4): 1.6218027
• Log P: 1.6510332
• 摩尔折射率: 105.9397 cm^3
• 极化性: 40.135036 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: 0.9
• LOG S: -1.42
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5