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

• ChemBase编号: 330982
• 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(Cc3c4c(ccc3)cccc4)CC2)CCC(=O)OC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H36FN3O2/c1-36-30(35)14-13-25-22-32(21-24-9-6-8-23-7-2-3-10-26(23)24)16-15-28(25)33-17-19-34(20-18-33)29-12-5-4-11-27(29)31/h2-12,25,28H,13-22H2,1H3/t25-,28+/m0/s1
• InChIKey: AUTXDQHJVNDOFP-LBNVMWSVSA-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-1-ylmethyl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(1-naphthylmethyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30153105
• LogD (pH = 7.4): 2.4243407
• Log P: 5.0059805
• 摩尔折射率: 143.3199 cm^3
• 极化性: 56.37531 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.78
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7