1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}piperidine-2-carboxamide

• ChemBase编号: 840676
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c2c(OCCNC(=O)C3N(C)CCCC3)cccc2ccc1C
• Canonical SMILES: CN1CCCCC1C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H25N3O2/c1-14-9-10-15-6-5-8-17(18(15)21-14)24-13-11-20-19(23)16-7-3-4-12-22(16)2/h5-6,8-10,16H,3-4,7,11-13H2,1-2H3,(H,20,23)
• InChIKey: OZEMSHNBFGBOCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}piperidine-2-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}piperidine-2-carboxamide
• 别名: 1-methyl-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.455661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.095105775
• LogD (pH = 7.4): 1.6111239
• Log P: 2.0802832
• 摩尔折射率: 93.7439 cm^3
• 极化性: 37.98086 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.05
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5