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

• ChemBase编号: 740459
• 分子式: C27H43FN4O2
• 平均质量: 474.6543232
• 单一同位素质量: 474.33700486
• SMILES: N1(C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)OC)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1CC[C@H]([C@H](C1)CCC(=O)OC)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C27H43FN4O2/c1-3-13-29-14-10-23(11-15-29)32-16-12-25(22(21-32)8-9-27(33)34-2)30-17-19-31(20-18-30)26-7-5-4-6-24(26)28/h4-7,22-23,25H,3,8-21H2,1-2H3/t22-,25+/m0/s1
• InChIKey: QYXQLFULUNCHNE-WIOPSUGQSA-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-propylpiperidin-4-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(1-propylpiperidin-4-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1'-propyl-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): -3.7248275
• LogD (pH = 7.4): -0.4557654
• Log P: 3.198167
• 摩尔折射率: 136.9808 cm^3
• 极化性: 52.95181 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.97
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6