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

• ChemBase编号: 517776
• 分子式: C26H35FN4O
• 平均质量: 438.5807032
• 单一同位素质量: 438.27948998
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)Nc2ccc(F)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)Nc1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C26H35FN4O/c1-29-15-17-31(18-16-29)25-13-14-30(19-21-5-3-2-4-6-21)20-22(25)7-12-26(32)28-24-10-8-23(27)9-11-24/h2-6,8-11,22,25H,7,12-20H2,1H3,(H,28,32)/t22-,25+/m0/s1
• InChIKey: YWFKBWFLDDGLAY-WIOPSUGQSA-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)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-(4-fluorophenyl)propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(4-methyl-1-piperazinyl)-3-piperidinyl]-N-(4-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.460333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2037838
• LogD (pH = 7.4): 0.9835898
• Log P: 3.4137912
• 摩尔折射率: 129.8794 cm^3
• 极化性: 49.674603 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.85
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7