4-(cyclopropylmethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide

• ChemBase编号: 752408
• 分子式: C18H23F4N3O2
• 平均质量: 389.3877328
• 单一同位素质量: 389.17263987
• SMILES: C(=O)(N1CC(N(CC2CC2)CC1)CCO)Nc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)C(=O)Nc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C18H23F4N3O2/c19-15-4-3-13(18(20,21)22)9-16(15)23-17(27)25-7-6-24(10-12-1-2-12)14(11-25)5-8-26/h3-4,9,12,14,26H,1-2,5-8,10-11H2,(H,23,27)
• InChIKey: NHWDYVVFLBENGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide
• IUPAC传统名: 4-(cyclopropylmethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide
• 别名: 4-(cyclopropylmethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.316301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12504934
• LogD (pH = 7.4): 1.855931
• Log P: 2.4026349
• 摩尔折射率: 94.4012 cm^3
• 极化性: 34.518085 Å^3
• 极化表面积: 55.81 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.29
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6