3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 546646
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: N1(C(=O)C2=CCCCC2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C22H29FN2O2/c23-20-11-5-4-10-19(20)15-24-21(26)13-12-17-7-6-14-25(16-17)22(27)18-8-2-1-3-9-18/h4-5,8,10-11,17H,1-3,6-7,9,12-16H2,(H,24,26)
• InChIKey: KJCJSJYIITUGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.912349
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4490938
• LogD (pH = 7.4): 3.4490967
• Log P: 3.4490967
• 摩尔折射率: 105.3663 cm^3
• 极化性: 40.164772 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.66
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6