(3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 551243
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccncc1)NCCCN1CCOCC1
• InChI: InChI=1S/C26H37N5O3/c1-21-3-4-25(16-29-21)34-20-23-15-24(19-31(18-23)17-22-5-8-27-9-6-22)26(32)28-7-2-10-30-11-13-33-14-12-30/h3-6,8-9,16,23-24H,2,7,10-15,17-20H2,1H3,(H,28,32)/t23-,24+/m0/s1
• InChIKey: SNUXASDLTFBBNY-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[3-(4-morpholinyl)propyl]-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.365413
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.0959535
• LogD (pH = 7.4): -0.8278278
• Log P: 0.42052582
• 摩尔折射率: 132.3456 cm^3
• 极化性: 51.685432 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.18
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 10