(3R,5S)-N3-cycloheptyl-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 413725
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NC2CCCCCC2)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)NC1CCCCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O2/c1-15-8-10-19(11-9-15)24-21(26)17-12-16(13-22-14-17)20(25)23-18-6-4-2-3-5-7-18/h8-11,16-18,22H,2-7,12-14H2,1H3,(H,23,25)(H,24,26)/t16-,17+/m1/s1
• InChIKey: KFWAYTODQLIGLZ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.306456
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.011884827
• LogD (pH = 7.4): 1.4643223
• Log P: 3.0230875
• 摩尔折射率: 104.6598 cm^3
• 极化性: 40.34817 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.98
• LOG S: -4.35
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4