2-(methoxymethyl)-6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 631501
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nc(COC)ccc2)CC1)Cc1ncccc1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C22H25N5O2/c1-29-16-19-6-4-7-20(25-19)22(28)26-12-8-17(9-13-26)21-24-11-14-27(21)15-18-5-2-3-10-23-18/h2-7,10-11,14,17H,8-9,12-13,15-16H2,1H3
• InChIKey: BJHNHJWDLFZDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-(methoxymethyl)-6-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-(methoxymethyl)-6-({4-[1-(pyridin-2-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): 0.728756
• LogD (pH = 7.4): 1.454009
• Log P: 1.4829103
• 摩尔折射率: 109.4677 cm^3
• 极化性: 41.987125 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.28
• LOG S: -1.82
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6