N-[(2-ethoxypyridin-3-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 391079
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(CCC(C(=O)NCc2c(nccc2)OCC)CC1)C1CCOCC1
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-2-25-19-16(4-3-9-20-19)14-21-18(23)15-5-10-22(11-6-15)17-7-12-24-13-8-17/h3-4,9,15,17H,2,5-8,10-14H2,1H3,(H,21,23)
• InChIKey: IZKAVJRGRRBKRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.341343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4828265
• LogD (pH = 7.4): -1.3433301
• Log P: 0.94159454
• 摩尔折射率: 97.5454 cm^3
• 极化性: 37.86322 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.14
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6