ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 386548
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(nc[nH]1)C)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1[nH]cnc1C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H34N4O/c1-4-25(16-22-18(2)23-17-24-22)14-20-8-6-11-26(15-20)12-10-19-7-5-9-21(13-19)27-3/h5,7,9,13,17,20H,4,6,8,10-12,14-16H2,1-3H3,(H,23,24)
• InChIKey: XNQOHQOMPRDFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(5-methyl-3H-imidazol-4-yl)methyl]amine
• 别名: N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-[(4-methyl-1H-imidazol-5-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.055697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6360333
• LogD (pH = 7.4): 0.13362478
• Log P: 2.5887785
• 摩尔折射率: 112.7742 cm^3
• 极化性: 43.539772 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.73
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7