2-{4-[7-methyl-3-(morpholin-4-ylmethyl)quinolin-2-yl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 680787
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN1CCOCC1)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nc2cc(C)ccc2cc1CN1CCOCC1
• InChI: InChI=1S/C21H30N4O2/c1-17-2-3-18-15-19(16-24-9-12-27-13-10-24)21(22-20(18)14-17)25-6-4-23(5-7-25)8-11-26/h2-3,14-15,26H,4-13,16H2,1H3
• InChIKey: VCPYDZHQSHQHSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.59962875
• LogD (pH = 7.4): 1.8799591
• Log P: 2.226737
• 摩尔折射率: 109.7222 cm^3
• 极化性: 43.013485 Å^3
• 极化表面积: 52.07 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: 1
• Log P: 0.24
• LOG S: -1.1
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 5