3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide

• ChemBase编号: 555913
• 分子式: C28H39FN4O
• 平均质量: 466.6338632
• 单一同位素质量: 466.31079011
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NCCc2ccc(F)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCCc1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C28H39FN4O/c1-31-17-19-33(20-18-31)27-14-16-32(21-24-5-3-2-4-6-24)22-25(27)9-12-28(34)30-15-13-23-7-10-26(29)11-8-23/h2-8,10-11,25,27H,9,12-22H2,1H3,(H,30,34)/t25-,27+/m0/s1
• InChIKey: UETIMGPERBSOJC-AHKZPQOWSA-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-[2-(4-fluorophenyl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(4-methyl-1-piperazinyl)-3-piperidinyl]-N-[2-(4-fluorophenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.344543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.208218
• LogD (pH = 7.4): 0.97915566
• Log P: 3.409357
• 摩尔折射率: 137.6886 cm^3
• 极化性: 53.37264 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.02
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 9