N-cyclopropyl-3-[1-(2,2,2-trifluoroethanesulfonyl)piperidin-4-yl]propanamide

• ChemBase编号: 645076
• 分子式: C13H21F3N2O3S
• 平均质量: 342.3776496
• 单一同位素质量: 342.1224982
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)NC1CC1)CC(F)(F)F
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)S(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C13H21F3N2O3S/c14-13(15,16)9-22(20,21)18-7-5-10(6-8-18)1-4-12(19)17-11-2-3-11/h10-11H,1-9H2,(H,17,19)
• InChIKey: HPNOWRUBFDQAFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(2,2,2-trifluoroethanesulfonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(2,2,2-trifluoroethanesulfonyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-{1-[(2,2,2-trifluoroethyl)sulfonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.637002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6079351
• LogD (pH = 7.4): 0.6054611
• Log P: 0.60796684
• 摩尔折射率: 74.9223 cm^3
• 极化性: 29.264788 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: 0.97
• LOG S: -3.65
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5