2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 710929
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C19H30N4O/c1-4-22-18-8-6-5-7-17(18)20-19(22)14-21-10-11-23(15(2)3)16(13-21)9-12-24/h5-8,15-16,24H,4,9-14H2,1-3H3
• InChIKey: IYRAETLHFBPGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-1-isopropylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1-isopropyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.073766
• LogD (pH = 7.4): 0.718737
• Log P: 1.9046786
• 摩尔折射率: 98.5289 cm^3
• 极化性: 39.640488 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 2.8
• LOG S: -1.49
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4