3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 849754
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)C1CC=CCC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C22H29FN2O2/c23-20-9-6-18(7-10-20)16-24-21(26)11-8-17-12-14-25(15-13-17)22(27)19-4-2-1-3-5-19/h1-2,6-7,9-10,17,19H,3-5,8,11-16H2,(H,24,26)
• InChIKey: ASUUWEDPEDYGMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.825507
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1588323
• LogD (pH = 7.4): 3.1588337
• Log P: 3.1588337
• 摩尔折射率: 105.684 cm^3
• 极化性: 40.164917 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: 2.45
• LOG S: -4.94
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6