3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 568875
• 分子式: C27H37FN4O
• 平均质量: 452.6072832
• 单一同位素质量: 452.29514004
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCc2ccc(F)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCc1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C27H37FN4O/c1-30-15-17-32(18-16-30)26-13-14-31(20-23-5-3-2-4-6-23)21-24(26)9-12-27(33)29-19-22-7-10-25(28)11-8-22/h2-8,10-11,24,26H,9,12-21H2,1H3,(H,29,33)/t24-,26+/m0/s1
• InChIKey: XCZHZUNOXLHAGJ-AZGAKELHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(4-methyl-1-piperazinyl)-3-piperidinyl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.134896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4968793
• LogD (pH = 7.4): 0.6904944
• Log P: 3.1206958
• 摩尔折射率: 132.9336 cm^3
• 极化性: 51.526943 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.09
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8