N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-3-(pyridin-3-yl)propanamide

• ChemBase编号: 334862
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)CCc1cnccc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C16H24N2O3/c1-18(12-16(13-19)6-9-21-10-7-16)15(20)5-4-14-3-2-8-17-11-14/h2-3,8,11,19H,4-7,9-10,12-13H2,1H3
• InChIKey: JFNGEFMPGHBVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-3-(pyridin-3-yl)propanamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.062606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09459545
• LogD (pH = 7.4): -0.0040058093
• Log P: -0.0026836006
• 摩尔折射率: 80.8916 cm^3
• 极化性: 31.485352 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -0.99
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6