(3R,5S)-N-butyl-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide

• ChemBase编号: 464637
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: [C@@H]1(C(=O)NCCCC)C[C@H](COc2cnccc2)CNC1
• Canonical SMILES: CCCCNC(=O)[C@H]1CNC[C@H](C1)COc1cccnc1
• InChI: InChI=1S/C16H25N3O2/c1-2-3-7-19-16(20)14-8-13(9-18-10-14)12-21-15-5-4-6-17-11-15/h4-6,11,13-14,18H,2-3,7-10,12H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: YMHKDDHOYOYTTP-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.497684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3602774
• LogD (pH = 7.4): -1.1070057
• Log P: 0.86310226
• 摩尔折射率: 81.9183 cm^3
• 极化性: 32.37007 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.4
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5