N-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 613780
• 分子式: C14H29N3O3S
• 平均质量: 319.46336
• 单一同位素质量: 319.1929628
• SMILES: S(=O)(=O)(NC1CCN(CC(N2CCOCC2)(C)C)CC1)C
• Canonical SMILES: CC(N1CCOCC1)(CN1CCC(CC1)NS(=O)(=O)C)C
• InChI: InChI=1S/C14H29N3O3S/c1-14(2,17-8-10-20-11-9-17)12-16-6-4-13(5-7-16)15-21(3,18)19/h13,15H,4-12H2,1-3H3
• InChIKey: BSQMVVYFOJQTFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl}methanesulfonamide
• 别名: N-[1-(2-methyl-2-morpholin-4-ylpropyl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.536064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8959541
• LogD (pH = 7.4): -2.1557412
• Log P: -0.78747153
• 摩尔折射率: 84.5653 cm^3
• 极化性: 34.134922 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -1.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4