N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyrrolidine-1-sulfonamide

• ChemBase编号: 734868
• 分子式: C15H21F3N4O2S
• 平均质量: 378.4130496
• 单一同位素质量: 378.13373159
• SMILES: S(=O)(=O)(N1CCCC1)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4O2S/c16-15(17,18)12-5-6-14(19-10-12)21-7-3-4-13(11-21)20-25(23,24)22-8-1-2-9-22/h5-6,10,13,20H,1-4,7-9,11H2
• InChIKey: YMPPZXNVDDCBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyrrolidine-1-sulfonamide
• IUPAC传统名: N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyrrolidine-1-sulfonamide
• 别名: N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.785136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5275614
• LogD (pH = 7.4): 1.7123222
• Log P: 1.7154846
• 摩尔折射率: 88.9318 cm^3
• 极化性: 33.74832 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.52
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2