(3R,5S)-N-butyl-5-(3-fluorophenoxymethyl)-1-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 665224
• 分子式: C21H33FN2O2
• 平均质量: 364.4973232
• 单一同位素质量: 364.25260653
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)COc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)CC(C)C
• InChI: InChI=1S/C21H33FN2O2/c1-4-5-9-23-21(25)18-10-17(13-24(14-18)12-16(2)3)15-26-20-8-6-7-19(22)11-20/h6-8,11,16-18H,4-5,9-10,12-15H2,1-3H3,(H,23,25)/t17-,18+/m0/s1
• InChIKey: XRFATLXGDVZJTG-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.252389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42037013
• LogD (pH = 7.4): 1.526462
• Log P: 3.8508277
• 摩尔折射率: 103.3305 cm^3
• 极化性: 40.285675 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.66
• LOG S: -4.49
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6