N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 702166
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: n1c(onc1CNC(=O)C1CN(C2CCOCC2)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H30N4O3/c24-18(15-6-3-9-23(13-15)16-7-10-25-11-8-16)20-12-17-21-19(26-22-17)14-4-1-2-5-14/h14-16H,1-13H2,(H,20,24)
• InChIKey: KOZVCOHYTULFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.987163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0356107
• LogD (pH = 7.4): -0.86566037
• Log P: 1.5215236
• 摩尔折射率: 99.1917 cm^3
• 极化性: 37.94353 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.09
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5