1-cyclopentyl-N-methyl-6-oxo-N-(quinolin-8-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 739883
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(CC(C(=O)N(Cc2c3ncccc3ccc2)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccc2c1nccc2)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C22H27N3O2/c1-24(14-17-7-4-6-16-8-5-13-23-21(16)17)22(27)18-11-12-20(26)25(15-18)19-9-2-3-10-19/h4-8,13,18-19H,2-3,9-12,14-15H2,1H3
• InChIKey: IKALWAPUHHDWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-6-oxo-N-(quinolin-8-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-6-oxo-N-(quinolin-8-ylmethyl)piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-6-oxo-N-(8-quinolinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3275437
• LogD (pH = 7.4): 2.3443081
• Log P: 2.3445265
• 摩尔折射率: 104.4042 cm^3
• 极化性: 41.84683 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.57
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4