N-{3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 368985
• 分子式: C13H26N2O4S
• 平均质量: 306.42154
• 单一同位素质量: 306.16132832
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(CO)(CCC1)CCC)C
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C13H26N2O4S/c1-3-6-13(11-16)7-4-9-15(10-13)12(17)5-8-14-20(2,18)19/h14,16H,3-11H2,1-2H3
• InChIKey: ZRRVDCWOULAOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC传统名: N-{3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl}methanesulfonamide
• 别名: N-{3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.217965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75446284
• LogD (pH = 7.4): -0.7545204
• Log P: -0.7544619
• 摩尔折射率: 77.3516 cm^3
• 极化性: 31.15609 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 0.26
• LOG S: -2.97
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6