(2-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]oxy}ethyl)dimethylamine

• ChemBase编号: 539038
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(CC1)OCCN(C)C
• Canonical SMILES: CN(CCOC1CCN(CC1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H26N4O/c1-20(2)11-12-22-14-7-9-21(10-8-14)13-17-18-15-5-3-4-6-16(15)19-17/h3-6,14H,7-13H2,1-2H3,(H,18,19)
• InChIKey: BFCXARTUVFIYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]oxy}ethyl)dimethylamine
• IUPAC传统名: (2-{[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]oxy}ethyl)dimethylamine
• 别名: (2-{[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]oxy}ethyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 11.481517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6568112
• LogD (pH = 7.4): -0.47312862
• Log P: 1.2538978
• 摩尔折射率: 89.3328 cm^3
• 极化性: 36.106915 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.44
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6