4-fluoro-N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 329405
• 分子式: C22H23FN2O
• 平均质量: 350.4292232
• 单一同位素质量: 350.17944159
• SMILES: C(=O)(NCC1CN(CC#Cc2ccccc2)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H23FN2O/c23-21-12-10-20(11-13-21)22(26)24-16-19-9-5-15-25(17-19)14-4-8-18-6-2-1-3-7-18/h1-3,6-7,10-13,19H,5,9,14-17H2,(H,24,26)
• InChIKey: AAVPYUBKGUQWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 4-fluoro-N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}benzamide
• 别名: 4-fluoro-N-{[1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.762903
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7237809
• LogD (pH = 7.4): 3.432751
• Log P: 3.9175448
• 摩尔折射率: 100.6643 cm^3
• 极化性: 38.667458 Å^3
• 极化表面积: 32.34 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: 3.43
• LOG S: -4.84
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6