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

• ChemBase编号: 381745
• 分子式: C31H38FN3O3
• 平均质量: 519.6501232
• 单一同位素质量: 519.28972031
• SMILES: c1(c2c(ccc1OC)cccc2)CN1C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C31H38FN3O3/c1-37-30-13-11-23-7-3-4-8-25(23)26(30)22-33-16-15-28(24(21-33)12-14-31(36)38-2)34-17-19-35(20-18-34)29-10-6-5-9-27(29)32/h3-11,13,24,28H,12,14-22H2,1-2H3/t24-,28+/m0/s1
• InChIKey: FVHRMURXTWSHHB-RBJSKKJNSA-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-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-{(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[(2-methoxy-1-naphthyl)methyl]-3-piperidinyl}propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23480314
• LogD (pH = 7.4): 2.6406446
• Log P: 4.848309
• 摩尔折射率: 149.7831 cm^3
• 极化性: 58.87872 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.61
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7