(3R,5S)-N3-[(1-ethyl-1H-imidazol-2-yl)methyl]-N3-methyl-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 861920
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n(ccn1)CC)CN(C(=O)[C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-4-26-10-9-23-19(26)14-25(3)21(28)17-11-16(12-22-13-17)20(27)24-18-7-5-15(2)6-8-18/h5-10,16-17,22H,4,11-14H2,1-3H3,(H,24,27)/t16-,17+/m0/s1
• InChIKey: CCRRFCJQHZNUAQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-[(1-ethyl-1H-imidazol-2-yl)methyl]-N3-methyl-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-[(1-ethylimidazol-2-yl)methyl]-N3-methyl-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-N'-(4-methylphenyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.323894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.306688
• LogD (pH = 7.4): -0.31252337
• Log P: 1.262578
• 摩尔折射率: 110.481 cm^3
• 极化性: 41.880764 Å^3

Provided by Chembridge

• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.84