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

• ChemBase编号: 823764
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: [C@@H]1(C(=O)NCCCC)C[C@H](COc2cc(F)ccc2)CNC1
• Canonical SMILES: CCCCNC(=O)[C@H]1CNC[C@H](C1)COc1cccc(c1)F
• InChI: InChI=1S/C17H25FN2O2/c1-2-3-7-20-17(21)14-8-13(10-19-11-14)12-22-16-6-4-5-15(18)9-16/h4-6,9,13-14,19H,2-3,7-8,10-12H2,1H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: BSQXXUKWWNXQCH-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.027087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.93017447
• LogD (pH = 7.4): 0.25433883
• Log P: 2.2234766
• 摩尔折射率: 84.2916 cm^3
• 极化性: 32.93057 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -3.41
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5