N-[2-(1H-imidazol-4-yl)ethyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide

• ChemBase编号: 822828
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C1(C(=O)NCCc2nc[nH]c2)(Oc2cc3c(nccc3)cc2)CCNCC1
• Canonical SMILES: O=C(C1(CCNCC1)Oc1ccc2c(c1)cccn2)NCCc1c[nH]cn1
• InChI: InChI=1S/C20H23N5O2/c26-19(24-9-5-16-13-22-14-25-16)20(6-10-21-11-7-20)27-17-3-4-18-15(12-17)2-1-8-23-18/h1-4,8,12-14,21H,5-7,9-11H2,(H,22,25)(H,24,26)
• InChIKey: ZIRIDJVWLLLHSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.095305
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.362756
• LogD (pH = 7.4): -1.564767
• Log P: 0.664339
• 摩尔折射率: 101.1868 cm^3
• 极化性: 40.76302 Å^3
• 极化表面积: 91.93 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: 5
• 质子供体: 3
• Log P: 0.29
• LOG S: -3.42
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6