N-(2-methoxyethyl)-2,6-dimethyl-N-(1-methylpiperidin-4-yl)quinoline-3-carboxamide

• ChemBase编号: 831527
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCOC)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: COCCN(C(=O)c1cc2cc(C)ccc2nc1C)C1CCN(CC1)C
• InChI: InChI=1S/C21H29N3O2/c1-15-5-6-20-17(13-15)14-19(16(2)22-20)21(25)24(11-12-26-4)18-7-9-23(3)10-8-18/h5-6,13-14,18H,7-12H2,1-4H3
• InChIKey: VIDGUZXREJPYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2,6-dimethyl-N-(1-methylpiperidin-4-yl)quinoline-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2,6-dimethyl-N-(1-methylpiperidin-4-yl)quinoline-3-carboxamide
• 别名: N-(2-methoxyethyl)-2,6-dimethyl-N-(1-methylpiperidin-4-yl)quinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7787082
• LogD (pH = 7.4): 0.9960299
• Log P: 2.053515
• 摩尔折射率: 104.9784 cm^3
• 极化性: 41.383236 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.1
• LOG S: -3.58
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5