(3R,5S)-N3-ethyl-N5-(4-methylphenyl)-N3-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 619853
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C22H28N4O2/c1-3-26(15-17-8-10-23-11-9-17)22(28)19-12-18(13-24-14-19)21(27)25-20-6-4-16(2)5-7-20/h4-11,18-19,24H,3,12-15H2,1-2H3,(H,25,27)/t18-,19+/m0/s1
• InChIKey: RVLPXDDVKSOCLX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-ethyl-N5-(4-methylphenyl)-N3-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-ethyl-N5-(4-methylphenyl)-N3-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-ethyl-N'-(4-methylphenyl)-N-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.323894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2779088
• LogD (pH = 7.4): 0.30648577
• Log P: 1.866533
• 摩尔折射率: 111.1456 cm^3
• 极化性: 42.402843 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -1.94
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6