(3R,5S)-1-benzyl-5-(3-fluorophenoxymethyl)-N-(3-methoxypropyl)piperidine-3-carboxamide

• ChemBase编号: 581207
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: [C@H]1(C(=O)NCCCOC)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccccc1
• Canonical SMILES: COCCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C24H31FN2O3/c1-29-12-6-11-26-24(28)21-13-20(18-30-23-10-5-9-22(25)14-23)16-27(17-21)15-19-7-3-2-4-8-19/h2-5,7-10,14,20-21H,6,11-13,15-18H2,1H3,(H,26,28)/t20-,21+/m0/s1
• InChIKey: LDPGIFLFMMMIQY-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.11385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18567209
• LogD (pH = 7.4): 1.4031911
• Log P: 3.020083
• 摩尔折射率: 116.2342 cm^3
• 极化性: 45.04702 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.03
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9