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

• ChemBase编号: 768007
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n(ccn1)CC)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C22H33N5O/c1-3-25-12-10-23-22(25)18-24-11-6-7-19(17-24)26-13-15-27(16-14-26)20-8-4-5-9-21(20)28-2/h4-5,8-10,12,19H,3,6-7,11,13-18H2,1-2H3
• InChIKey: GBRASSKOXNFZQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43788502
• LogD (pH = 7.4): 1.6714067
• Log P: 2.5146005
• 摩尔折射率: 114.7699 cm^3
• 极化性: 44.01286 Å^3
• 极化表面积: 36.77 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: 2.31
• LOG S: -2.29
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 4