(3R,5S)-1-benzyl-N-[2-(1H-imidazol-4-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide

• ChemBase编号: 694241
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(cn1)OC[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C25H31N5O2/c1-19-7-8-24(13-28-19)32-17-21-11-22(25(31)27-10-9-23-12-26-18-29-23)16-30(15-21)14-20-5-3-2-4-6-20/h2-8,12-13,18,21-22H,9-11,14-17H2,1H3,(H,26,29)(H,27,31)/t21-,22+/m0/s1
• InChIKey: QGTGIWUTJBFBRH-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-[2-(1H-imidazol-4-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N-[2-(1H-imidazol-4-yl)ethyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-N-[2-(1H-imidazol-4-yl)ethyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.099716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.423442
• LogD (pH = 7.4): 0.058322657
• Log P: 1.7025821
• 摩尔折射率: 124.2881 cm^3
• 极化性: 48.29433 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.2
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9