(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 430916
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@H](C1)C(=O)NCCc1nc[nH]c1)C
• InChI: InChI=1S/C25H36N4O2/c1-18(2)13-29-14-19(16-31-24-7-6-20-4-3-5-21(20)11-24)10-22(15-29)25(30)27-9-8-23-12-26-17-28-23/h6-7,11-12,17-19,22H,3-5,8-10,13-16H2,1-2H3,(H,26,28)(H,27,30)/t19-,22+/m0/s1
• InChIKey: GJTGPLHNNSHEKZ-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methylpropyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-1-isobutyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.100854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.91583824
• LogD (pH = 7.4): 0.85507756
• Log P: 3.3164
• 摩尔折射率: 123.8663 cm^3
• 极化性: 47.99966 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.05
• LOG S: -4.97
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8