(3R,5S)-5-(3-fluorophenoxymethyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 406613
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NCC(C)C)C[C@@H](C1)COc1cc(F)ccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1nccn1C)C
• InChI: InChI=1S/C22H31FN4O2/c1-16(2)11-25-22(28)18-9-17(15-29-20-6-4-5-19(23)10-20)12-27(13-18)14-21-24-7-8-26(21)3/h4-8,10,16-18H,9,11-15H2,1-3H3,(H,25,28)/t17-,18+/m0/s1
• InChIKey: DBYUMOUGIKLXLB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-isobutyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.999169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74074566
• LogD (pH = 7.4): 2.179148
• Log P: 2.4297743
• 摩尔折射率: 111.248 cm^3
• 极化性: 42.943096 Å^3
• 极化表面积: 59.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.72
• 极化表面积: 59.39 Å^2