2-methyl-1-[4-({2-[(2-methylquinolin-8-yl)oxy]ethyl}amino)piperidin-1-yl]propan-1-one

• ChemBase编号: 672259
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C(C)C)CCC(CC1)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)NCCOc1cccc2c1nc(C)cc2)C(C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)21(25)24-12-9-18(10-13-24)22-11-14-26-19-6-4-5-17-8-7-16(3)23-20(17)19/h4-8,15,18,22H,9-14H2,1-3H3
• InChIKey: RVCAVQLNFXOOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[4-({2-[(2-methylquinolin-8-yl)oxy]ethyl}amino)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-methyl-1-[4-({2-[(2-methylquinolin-8-yl)oxy]ethyl}amino)piperidin-1-yl]propan-1-one
• 别名: 1-isobutyryl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94716537
• LogD (pH = 7.4): 0.10412713
• Log P: 2.2374187
• 摩尔折射率: 102.6821 cm^3
• 极化性: 41.671215 Å^3
• 极化表面积: 54.46 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: 1.82
• LOG S: -3.35
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6