N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}cyclopropanesulfonamide

• ChemBase编号: 780829
• 分子式: C15H29N3O3S
• 平均质量: 331.47406
• 单一同位素质量: 331.1929628
• SMILES: S(=O)(=O)(C1CC1)NCCC1CN(C2CCN(CC2)C)CCO1
• Canonical SMILES: CN1CCC(CC1)N1CCOC(C1)CCNS(=O)(=O)C1CC1
• InChI: InChI=1S/C15H29N3O3S/c1-17-8-5-13(6-9-17)18-10-11-21-14(12-18)4-7-16-22(19,20)15-2-3-15/h13-16H,2-12H2,1H3
• InChIKey: AOOOTZONTJZUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}cyclopropanesulfonamide
• IUPAC传统名: N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}cyclopropanesulfonamide
• 别名: N-{2-[4-(1-methylpiperidin-4-yl)morpholin-2-yl]ethyl}cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.4596615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.227392
• LogD (pH = 7.4): -2.2965205
• Log P: -0.5949535
• 摩尔折射率: 87.5027 cm^3
• 极化性: 35.250435 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -1.82
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5