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

• ChemBase编号: 680566
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2cc(ccc2)C)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCCc1cccc(c1)C
• InChI: InChI=1S/C23H29N3O2/c1-16-6-8-21(9-7-16)26-23(28)20-13-19(14-24-15-20)22(27)25-11-10-18-5-3-4-17(2)12-18/h3-9,12,19-20,24H,10-11,13-15H2,1-2H3,(H,25,27)(H,26,28)/t19-,20+/m1/s1
• InChIKey: WOHQEKSVELCBEU-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.309699
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.27082896
• LogD (pH = 7.4): 1.7470317
• Log P: 3.305804
• 摩尔折射率: 113.4534 cm^3
• 极化性: 43.233635 Å^3
• 极化表面积: 70.23 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: 3
• 质子供体: 3
• Log P: 2.99
• LOG S: -4.52
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6