methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanoate

• ChemBase编号: 825126
• 分子式: C25H39FN4O2
• 平均质量: 446.6011632
• 单一同位素质量: 446.30570473
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)OC)C1CCN(CC1)C
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C1CCN(CC1)C
• InChI: InChI=1S/C25H39FN4O2/c1-27-12-9-21(10-13-27)30-14-11-23(20(19-30)7-8-25(31)32-2)28-15-17-29(18-16-28)24-6-4-3-5-22(24)26/h3-6,20-21,23H,7-19H2,1-2H3/t20-,23+/m0/s1
• InChIKey: XFSNNTPYIFLRCX-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1'-methyl-1,4'-bipiperidin-3-yl}propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.120136
• LogD (pH = 7.4): -0.95472157
• Log P: 2.3188367
• 摩尔折射率: 127.7082 cm^3
• 极化性: 49.27059 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.16
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6