N-[2-(2-fluorophenyl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 354625
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: N1(CC(C(=O)NCCc2c(F)cccc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCCc1ccccc1F
• InChI: InChI=1S/C22H34FN3O/c1-17(2)25-14-10-20(11-15-25)26-13-5-7-19(16-26)22(27)24-12-9-18-6-3-4-8-21(18)23/h3-4,6,8,17,19-20H,5,7,9-16H2,1-2H3,(H,24,27)
• InChIKey: QSXKBRZYURBISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.180481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.772595
• LogD (pH = 7.4): -0.32885873
• Log P: 2.7919464
• 摩尔折射率: 109.1374 cm^3
• 极化性: 42.244965 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.15
• LOG S: -3.29
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5