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

• ChemBase编号: 549129
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccncc1
• Canonical SMILES: Cc1ccc(cn1)OC[C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C26H37N5O2/c1-20-5-6-25(15-29-20)33-19-22-14-23(18-31(17-22)16-21-7-10-27-11-8-21)26(32)28-12-9-24-4-3-13-30(24)2/h5-8,10-11,15,22-24H,3-4,9,12-14,16-19H2,1-2H3,(H,28,32)/t22-,23+,24?/m0/s1
• InChIKey: YEAHSTFNVQWRIJ-XAGPSQNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.239114
• LogD (pH = 7.4): -1.939102
• Log P: 1.1045908
• 摩尔折射率: 130.4823 cm^3
• 极化性: 50.993835 Å^3
• 极化表面积: 70.59 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: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.94
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9