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

• ChemBase编号: 477605
• 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)NCC(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C21H33FN2O2/c1-15(2)10-23-21(25)18-8-17(12-24(13-18)11-16(3)4)14-26-20-7-5-6-19(22)9-20/h5-7,9,15-18H,8,10-14H2,1-4H3,(H,23,25)/t17-,18+/m0/s1
• InChIKey: RFNNUDDPCRGARU-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.242508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3407742
• LogD (pH = 7.4): 1.4468662
• Log P: 3.771232
• 摩尔折射率: 103.2011 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -4.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6