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

• ChemBase编号: 373640
• 分子式: C30H36FN3O2
• 平均质量: 489.6241432
• 单一同位素质量: 489.27915563
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc3c(cc2)cccc3)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H36FN3O2/c1-36-30(35)13-12-26-22-32(21-23-10-11-24-6-2-3-7-25(24)20-23)15-14-28(26)33-16-18-34(19-17-33)29-9-5-4-8-27(29)31/h2-11,20,26,28H,12-19,21-22H2,1H3/t26-,28+/m0/s1
• InChIKey: AVPVGADOFMYQOC-XTEPFMGCSA-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-(naphthalen-2-ylmethyl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(2-naphthylmethyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• Log P: 5.0059805
• 摩尔折射率: 143.3199 cm^3
• 极化性: 56.37455 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3711885
• LogD (pH = 7.4): 2.759003

Provided by Chembridge

• Log P: 4.34
• LOG S: -5.14
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0