4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide

• ChemBase编号: 631507
• 分子式: C19H26ClFN4O
• 平均质量: 380.8873432
• 单一同位素质量: 380.17791737
• SMILES: C(=O)(N1CCN(C2CN3CCC2CC3)CC1)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: O=C(N1CCN(CC1)C1CN2CCC1CC2)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C19H26ClFN4O/c1-13-10-17(15(20)11-16(13)21)22-19(26)25-8-6-24(7-9-25)18-12-23-4-2-14(18)3-5-23/h10-11,14,18H,2-9,12H2,1H3,(H,22,26)
• InChIKey: KUVCFSGFVOOESM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide
• 别名: 4-(1-azabicyclo[2.2.2]oct-3-yl)-N-(2-chloro-4-fluoro-5-methylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9799631
• LogD (pH = 7.4): 0.8704501
• Log P: 2.8076994
• 摩尔折射率: 103.4739 cm^3
• 极化性: 38.965908 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.33
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2