N-{3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase编号: 328600
• 分子式: C15H28N2O4S
• 平均质量: 332.45882
• 单一同位素质量: 332.17697839
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(CC=C(C)C)(CO)CCC1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCNS(=O)(=O)C)CC=C(C)C
• InChI: InChI=1S/C15H28N2O4S/c1-13(2)5-8-15(12-18)7-4-10-17(11-15)14(19)6-9-16-22(3,20)21/h5,16,18H,4,6-12H2,1-3H3
• InChIKey: WVKYCGOAHHDHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC传统名: N-{3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-oxopropyl}methanesulfonamide
• 别名: N-{3-[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]-3-oxopropyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.217963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42845455
• LogD (pH = 7.4): -0.42851213
• Log P: -0.42845362
• 摩尔折射率: 87.3512 cm^3
• 极化性: 34.570477 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: 0.96
• LOG S: -2.44
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6