(3R,5S)-N-cyclopentyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide

• ChemBase编号: 390156
• 分子式: C27H35FN2O4
• 平均质量: 470.5762032
• 单一同位素质量: 470.25808583
• SMILES: [C@H]1(C(=O)NC2CCCC2)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)NC1CCCC1
• InChI: InChI=1S/C27H35FN2O4/c1-32-25-11-10-19(13-26(25)33-2)15-30-16-20(18-34-24-9-5-6-22(28)14-24)12-21(17-30)27(31)29-23-7-3-4-8-23/h5-6,9-11,13-14,20-21,23H,3-4,7-8,12,15-18H2,1-2H3,(H,29,31)/t20-,21+/m0/s1
• InChIKey: FNXCPTOMJIVRFZ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-cyclopentyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-cyclopentyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-cyclopentyl-1-(3,4-dimethoxybenzyl)-5-[(3-fluorophenoxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.639039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.276287
• LogD (pH = 7.4): 3.0437407
• Log P: 4.046458
• 摩尔折射率: 129.6649 cm^3
• 极化性: 50.511917 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 5.0
• LOG S: -4.57
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7