1,4-dimethyl-N-[3-(oxolan-3-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 606199
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: C(=O)(C1(CCN(CC1)C)C)NCCCC1COCC1
• Canonical SMILES: CN1CCC(CC1)(C)C(=O)NCCCC1COCC1
• InChI: InChI=1S/C15H28N2O2/c1-15(6-9-17(2)10-7-15)14(18)16-8-3-4-13-5-11-19-12-13/h13H,3-12H2,1-2H3,(H,16,18)
• InChIKey: ORUUWQSYUINWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-N-[3-(oxolan-3-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1,4-dimethyl-N-[3-(oxolan-3-yl)propyl]piperidine-4-carboxamide
• 别名: 1,4-dimethyl-N-[3-(tetrahydrofuran-3-yl)propyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.08646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.124594
• LogD (pH = 7.4): -0.55704284
• Log P: 1.1023834
• 摩尔折射率: 77.4844 cm^3
• 极化性: 30.32565 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 0.68
• LOG S: -1.74
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5