N-{2-[1-(pyridin-2-ylmethyl)piperidin-3-yl]ethyl}cyclopropanesulfonamide

• ChemBase编号: 850616
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: S(=O)(=O)(C1CC1)NCCC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=S(=O)(C1CC1)NCCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C16H25N3O2S/c20-22(21,16-6-7-16)18-10-8-14-4-3-11-19(12-14)13-15-5-1-2-9-17-15/h1-2,5,9,14,16,18H,3-4,6-8,10-13H2
• InChIKey: SCYGKKYPDCRGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(pyridin-2-ylmethyl)piperidin-3-yl]ethyl}cyclopropanesulfonamide
• IUPAC传统名: N-{2-[1-(pyridin-2-ylmethyl)piperidin-3-yl]ethyl}cyclopropanesulfonamide
• 别名: N-{2-[1-(pyridin-2-ylmethyl)piperidin-3-yl]ethyl}cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.694715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8953296
• LogD (pH = 7.4): 0.688063
• Log P: 0.97861767
• 摩尔折射率: 87.226 cm^3
• 极化性: 35.06619 Å^3
• 极化表面积: 62.3 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: 0.58
• LOG S: 0.25
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6