1-[(2S)-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanoyl]piperidine-4-carboxamide

• ChemBase编号: 226205
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: C(=O)(N1CCC(C(=O)N)CC1)[C@@H](NC(=O)[C@@H]1CC[C@H](CC1)C(C)C)Cc1ccccc1
• Canonical SMILES: CC([C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)N1CCC(CC1)C(=O)N)Cc1ccccc1)C
• InChI: InChI=1S/C25H37N3O3/c1-17(2)19-8-10-21(11-9-19)24(30)27-22(16-18-6-4-3-5-7-18)25(31)28-14-12-20(13-15-28)23(26)29/h3-7,17,19-22H,8-16H2,1-2H3,(H2,26,29)(H,27,30)/t19-,21-,22-/m0/s1
• InChIKey: NFLMBAJPCIVHSK-BVSLBCMMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanoyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2S)-3-phenyl-2-{[(1r,4r)-4-isopropylcyclohexyl]formamido}propanoyl]piperidine-4-carboxamide

登记号

• PubChem SID: 164282115
• PubChem CID: 71692171

理论计算性质

• Acid pKa: 12.913282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9351473
• LogD (pH = 7.4): 2.935147
• Log P: 2.9351482
• 摩尔折射率: 121.2802 cm^3
• 极化性: 47.485947 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds