N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 441811
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)CCC1N(C)CCCC1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CCC1CCCCN1C)C
• InChI: InChI=1S/C17H32N2O3/c1-18-10-4-3-5-15(18)6-7-16(21)19(2)13-17(14-20)8-11-22-12-9-17/h15,20H,3-14H2,1-2H3
• InChIKey: LLVVIJFZGSOINW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.062607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0922024
• LogD (pH = 7.4): -1.7277179
• Log P: 0.26338598
• 摩尔折射率: 88.4212 cm^3
• 极化性: 34.634075 Å^3
• 极化表面积: 53.01 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: 0.96
• LOG S: -2.3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6