N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 792355
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2[nH]c(nc2C)CC)C)ccc1OC
• InChI: InChI=1S/C23H36N4O2/c1-6-23-24-17(2)20(25-23)16-27-12-7-8-19(15-27)26(3)13-11-18-9-10-21(28-4)22(14-18)29-5/h9-10,14,19H,6-8,11-13,15-16H2,1-5H3,(H,24,25)
• InChIKey: BPPDJJQSAOLBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N-methyl-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.4634285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7346342
• LogD (pH = 7.4): 0.57601744
• Log P: 2.8531454
• 摩尔折射率: 118.6164 cm^3
• 极化性: 45.966026 Å^3
• 极化表面积: 53.62 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.33
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 6