(3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 540326
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccncc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C23H30FN3O2/c1-17(2)12-26-23(28)20-10-19(16-29-22-5-3-4-21(24)11-22)14-27(15-20)13-18-6-8-25-9-7-18/h3-9,11,17,19-20H,10,12-16H2,1-2H3,(H,26,28)/t19-,20+/m0/s1
• InChIKey: XTCVRDREOCGCSN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-isobutyl-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.45
• LOG S: -3.93
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.15574512
• LogD (pH = 7.4): 1.9094969
• Log P: 3.0337293
• 摩尔折射率: 111.9126 cm^3
• 极化性: 43.454433 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.921801
• 质子受体: 4
• 质子供体: 1