N-cyclopropyl-3-{1-[3-(trifluoromethyl)benzenesulfonyl]piperidin-4-yl}propanamide

• ChemBase编号: 490349
• 分子式: C18H23F3N2O3S
• 平均质量: 404.4470296
• 单一同位素质量: 404.13814827
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O3S/c19-18(20,21)14-2-1-3-16(12-14)27(25,26)23-10-8-13(9-11-23)4-7-17(24)22-15-5-6-15/h1-3,12-13,15H,4-11H2,(H,22,24)
• InChIKey: BOQCGSDSBFDMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[3-(trifluoromethyl)benzenesulfonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[3-(trifluoromethyl)benzenesulfonyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.931466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4930558
• LogD (pH = 7.4): 2.493056
• Log P: 2.493056
• 摩尔折射率: 95.4711 cm^3
• 极化性: 36.7934 Å^3
• 极化表面积: 66.48 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: 2.51
• LOG S: -5.2
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5