(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 639641
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1c(c[nH]c1C)CN(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1c[nH]c(n1)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C22H34N4O2/c1-18-23-14-21(24-18)17-26(12-13-27-2)15-19-8-10-25(11-9-19)16-20-6-4-5-7-22(20)28-3/h4-7,14,19H,8-13,15-17H2,1-3H3,(H,23,24)
• InChIKey: OIKGVBWPOHSPIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• 别名: 2-methoxy-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-[(2-methyl-1H-imidazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 13.442601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1520872
• LogD (pH = 7.4): 0.12630114
• Log P: 2.0079424
• 摩尔折射率: 113.8624 cm^3
• 极化性: 44.290714 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.2
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 8