N-[2-(dimethylamino)ethyl]-4-(quinolin-5-yloxy)piperidine-4-carboxamide

• ChemBase编号: 753971
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(Oc2c3c(nccc3)ccc2)(C(=O)NCCN(C)C)CCNCC1
• Canonical SMILES: CN(CCNC(=O)C1(CCNCC1)Oc1cccc2c1cccn2)C
• InChI: InChI=1S/C19H26N4O2/c1-23(2)14-13-22-18(24)19(8-11-20-12-9-19)25-17-7-3-6-16-15(17)5-4-10-21-16/h3-7,10,20H,8-9,11-14H2,1-2H3,(H,22,24)
• InChIKey: CPTVWHFZRQCWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-(quinolin-5-yloxy)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-(quinolin-5-yloxy)piperidine-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-4-(quinolin-5-yloxy)piperidine-4-carboxamide

理论计算性质

JChem

• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.1793165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.410633
• LogD (pH = 7.4): -2.5588202
• Log P: 0.7584958
• 摩尔折射率: 97.4613 cm^3
• 极化性: 39.580982 Å^3

Provided by Chembridge

• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.76