N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)quinoline-6-carboxamide

• ChemBase编号: 831710
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(N(C1CCN(CC1)C)CCCOC)c1cc2c(nccc2)cc1
• Canonical SMILES: COCCCN(C(=O)c1ccc2c(c1)cccn2)C1CCN(CC1)C
• InChI: InChI=1S/C20H27N3O2/c1-22-12-8-18(9-13-22)23(11-4-14-25-2)20(24)17-6-7-19-16(15-17)5-3-10-21-19/h3,5-7,10,15,18H,4,8-9,11-14H2,1-2H3
• InChIKey: UBTZMNXFGJVHMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)quinoline-6-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)quinoline-6-carboxamide
• 别名: N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-6-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3736846
• LogD (pH = 7.4): 0.39748234
• Log P: 1.4686832
• 摩尔折射率: 100.2111 cm^3
• 极化性: 39.69525 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 1.17
• LOG S: -2.69
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6