(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-(3-fluorophenoxymethyl)-5-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 847089
• 分子式: C26H33FN2O4
• 平均质量: 456.5496232
• 单一同位素质量: 456.24243577
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H33FN2O4/c1-31-24-9-8-19(13-25(24)32-2)15-28-16-20(18-33-23-7-5-6-22(27)14-23)12-21(17-28)26(30)29-10-3-4-11-29/h5-9,13-14,20-21H,3-4,10-12,15-18H2,1-2H3/t20-,21+/m0/s1
• InChIKey: LTYZWXVDVOZFDU-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-(3-fluorophenoxymethyl)-5-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: (3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-(3-fluorophenoxymethyl)-5-(pyrrolidine-1-carbonyl)piperidine
• 别名: (3S,5R)-1-(3,4-dimethoxybenzyl)-3-[(3-fluorophenoxy)methyl]-5-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47915757
• LogD (pH = 7.4): 2.2367268
• Log P: 3.3212297
• 摩尔折射率: 125.6894 cm^3
• 极化性: 48.673756 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -2.89
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6