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

• ChemBase编号: 784987
• 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)NCCc2ccc(cc2)C)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CCNC(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C23H29N3O2/c1-16-3-7-18(8-4-16)11-12-25-22(27)19-13-20(15-24-14-19)23(28)26-21-9-5-17(2)6-10-21/h3-10,19-20,24H,11-15H2,1-2H3,(H,25,27)(H,26,28)/t19-,20+/m1/s1
• InChIKey: RRLUHEKMDDZQQJ-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.309693
• 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: 43.233612 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