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

• ChemBase编号: 842023
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(ncc2)OC)CC1)Cc1cnccc1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-28-19-13-18(4-8-23-19)21(27)25-10-5-17(6-11-25)20-24-9-12-26(20)15-16-3-2-7-22-14-16/h2-4,7-9,12-14,17H,5-6,10-11,15H2,1H3
• InChIKey: TUXHFLISIDEKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methoxy-4-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methoxy-4-({4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6663365
• LogD (pH = 7.4): 1.4642924
• Log P: 1.4951258
• 摩尔折射率: 106.0937 cm^3
• 极化性: 40.13513 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: 0.85
• LOG S: -1.38
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5