N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]oxane-2-carboxamide

• ChemBase编号: 326168
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N(CCc1ncccc1)C1CCN(CC1)CC)C1OCCCC1
• Canonical SMILES: CCN1CCC(CC1)N(C(=O)C1CCCCO1)CCc1ccccn1
• InChI: InChI=1S/C20H31N3O2/c1-2-22-13-10-18(11-14-22)23(15-9-17-7-3-5-12-21-17)20(24)19-8-4-6-16-25-19/h3,5,7,12,18-19H,2,4,6,8-11,13-16H2,1H3
• InChIKey: HPKDOMASSJWFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]oxane-2-carboxamide
• IUPAC传统名: N-(1-ethylpiperidin-4-yl)-N-[2-(pyridin-2-yl)ethyl]oxane-2-carboxamide
• 别名: N-(1-ethylpiperidin-4-yl)-N-(2-pyridin-2-ylethyl)tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5603468
• LogD (pH = 7.4): 0.18617477
• Log P: 1.5141641
• 摩尔折射率: 99.4326 cm^3
• 极化性: 39.02076 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.992887

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.55
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6