1-(carbamoylmethyl)-N-[2-(quinolin-8-yloxy)ethyl]piperidine-3-carboxamide

• ChemBase编号: 751730
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(C(=O)NCCOc2c3ncccc3ccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C19H24N4O3/c20-17(24)13-23-10-3-6-15(12-23)19(25)22-9-11-26-16-7-1-4-14-5-2-8-21-18(14)16/h1-2,4-5,7-8,15H,3,6,9-13H2,(H2,20,24)(H,22,25)
• InChIKey: OVUQVWWEKQEOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(quinolin-8-yloxy)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(quinolin-8-yloxy)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(8-quinolinyloxy)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.391461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7891024
• LogD (pH = 7.4): -0.11020285
• Log P: 0.308666
• 摩尔折射率: 97.3152 cm^3
• 极化性: 39.251167 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.17
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 7