(3R,5S)-N-(2-phenylethyl)-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide

• ChemBase编号: 699506
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: [C@@H]1(C(=O)NCCc2ccccc2)C[C@H](COc2cnccc2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1cccnc1)NCCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-20(23-10-8-16-5-2-1-3-6-16)18-11-17(12-22-13-18)15-25-19-7-4-9-21-14-19/h1-7,9,14,17-18,22H,8,10-13,15H2,(H,23,24)/t17-,18+/m0/s1
• InChIKey: HRDLOYFPIATYRO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2-phenylethyl)-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2-phenylethyl)-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2-phenylethyl)-5-[(3-pyridinyloxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.479335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6710421
• LogD (pH = 7.4): -0.4177703
• Log P: 1.5523375
• 摩尔折射率: 97.4123 cm^3
• 极化性: 38.28366 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: 2.38
• LOG S: -3.43
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7