1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-3-(piperidin-1-ylmethyl)piperidine

• ChemBase编号: 431950
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(n(ccn1)CCOC)CN1CC(CN2CCCCC2)CCC1
• Canonical SMILES: COCCn1ccnc1CN1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C18H32N4O/c1-23-13-12-22-11-7-19-18(22)16-21-10-5-6-17(15-21)14-20-8-3-2-4-9-20/h7,11,17H,2-6,8-10,12-16H2,1H3
• InChIKey: JEIUTMCXHDEYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-3-(piperidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-3-(piperidin-1-ylmethyl)piperidine
• 别名: 1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-3-(piperidin-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7303994
• LogD (pH = 7.4): -1.3678429
• Log P: 1.4253693
• 摩尔折射率: 95.135 cm^3
• 极化性: 36.972 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.2
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7