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

• ChemBase编号: 676987
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(CC(C(=O)NCCOc2c3ncccc3ccc2)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C22H29N3O2/c26-22(18-8-5-14-25(16-18)19-9-1-2-10-19)24-13-15-27-20-11-3-6-17-7-4-12-23-21(17)20/h3-4,6-7,11-12,18-19H,1-2,5,8-10,13-16H2,(H,24,26)
• InChIKey: GNPPZOCSMSRVEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.703975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4819153
• LogD (pH = 7.4): 0.29046845
• Log P: 2.9923272
• 摩尔折射率: 105.8216 cm^3
• 极化性: 42.86102 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.71
• LOG S: -4.19
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6