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

• ChemBase编号: 677703
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCn2cncc2)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCCn1ccnc1
• InChI: InChI=1S/C19H25N5O2/c1-14-2-4-17(5-3-14)23-19(26)16-10-15(11-21-12-16)18(25)22-7-9-24-8-6-20-13-24/h2-6,8,13,15-16,21H,7,9-12H2,1H3,(H,22,25)(H,23,26)/t15-,16+/m1/s1
• InChIKey: LEZQNKIYEZNLHE-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291611
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8805225
• LogD (pH = 7.4): -0.93998325
• Log P: 0.6861753
• 摩尔折射率: 100.9851 cm^3
• 极化性: 38.28333 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 0.24
• LOG S: -3.31
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6