(3R,5S)-N3-[(4-methoxyphenyl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

• ChemBase编号: 540737
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2ccc(cc2)OC)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C21H26N4O3/c1-14-3-6-18(13-23-14)25-21(27)17-9-16(11-22-12-17)20(26)24-10-15-4-7-19(28-2)8-5-15/h3-8,13,16-17,22H,9-12H2,1-2H3,(H,24,26)(H,25,27)/t16-,17+/m1/s1
• InChIKey: AZZKQWYAMIVEJQ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-[(4-methoxyphenyl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-[(4-methoxyphenyl)methyl]-N5-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-(4-methoxybenzyl)-N'-(6-methylpyridin-3-yl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.821713
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4030917
• LogD (pH = 7.4): -0.8141008
• Log P: 0.74632657
• 摩尔折射率: 107.5138 cm^3
• 极化性: 41.243866 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.24
• LOG S: -3.05
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6