1-cyclopentyl-N-ethyl-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 439108
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(CC(C(=O)N(Cc2ccncc2)CC)CCC1=O)C1CCCC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)C1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C19H27N3O2/c1-2-21(13-15-9-11-20-12-10-15)19(24)16-7-8-18(23)22(14-16)17-5-3-4-6-17/h9-12,16-17H,2-8,13-14H2,1H3
• InChIKey: KYCDIQOSFYKSFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-ethyl-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-ethyl-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-ethyl-6-oxo-N-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2164031
• LogD (pH = 7.4): 1.3243878
• Log P: 1.3260075
• 摩尔折射率: 93.0746 cm^3
• 极化性: 36.168343 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.41
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4