2-(methoxymethyl)-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 587002
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2nc(COC)ccc2)CCC1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H25N5O2/c1-29-16-19-5-2-6-20(25-19)22(28)27-12-3-4-18(15-27)21-24-11-13-26(21)14-17-7-9-23-10-8-17/h2,5-11,13,18H,3-4,12,14-16H2,1H3
• InChIKey: MJXYBUIYKSFFEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-(methoxymethyl)-6-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-(methoxymethyl)-6-({3-[1-(pyridin-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): 0.6416881
• LogD (pH = 7.4): 1.525665
• Log P: 1.5573459
• 摩尔折射率: 109.8359 cm^3
• 极化性: 41.98455 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: -0.23
• LOG S: -1.87
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6