2-(4-{3-[(4-aminopiperidin-1-yl)methyl]-7-methylquinolin-2-yl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 656168
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN1CCC(CC1)N)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nc2cc(C)ccc2cc1CN1CCC(CC1)N
• InChI: InChI=1S/C22H33N5O/c1-17-2-3-18-15-19(16-26-6-4-20(23)5-7-26)22(24-21(18)14-17)27-10-8-25(9-11-27)12-13-28/h2-3,14-15,20,28H,4-13,16,23H2,1H3
• InChIKey: NSYPMMBJUOBPGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(4-aminopiperidin-1-yl)methyl]-7-methylquinolin-2-yl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{3-[(4-aminopiperidin-1-yl)methyl]-7-methylquinolin-2-yl}piperazin-1-yl)ethanol
• 别名: 2-(4-{3-[(4-aminopiperidin-1-yl)methyl]-7-methylquinolin-2-yl}piperazin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.5931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0961113
• LogD (pH = 7.4): -1.6232185
• Log P: 1.6564153
• 摩尔折射率: 116.0295 cm^3
• 极化性: 45.715057 Å^3
• 极化表面积: 68.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.35
• 极化表面积: 68.86 Å^2
• 可自由旋转的化学键: 5