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

• ChemBase编号: 407664
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N(CC1)C1CCN(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C22H35N5O/c1-3-26-21-7-5-4-6-20(21)23-22(26)17-25-13-14-27(19(16-25)10-15-28)18-8-11-24(2)12-9-18/h4-7,18-19,28H,3,8-17H2,1-2H3
• InChIKey: NYKGSNWNBZVKMQ-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-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6094897
• LogD (pH = 7.4): -0.7282411
• Log P: 1.1581018
• 摩尔折射率: 114.8126 cm^3
• 极化性: 45.961945 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -1.0
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5