(3S,5R)-N3-cyclohexyl-N5-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 703729
• 分子式: C26H39N3O2
• 平均质量: 425.60676
• 单一同位素质量: 425.3042275
• SMILES: [C@H]1(C(=O)NC2CCCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@@H](C1)C(=O)NC1CCCCC1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C26H39N3O2/c1-18(2)15-29-16-21(25(30)27-23-9-4-3-5-10-23)13-22(17-29)26(31)28-24-12-11-19-7-6-8-20(19)14-24/h11-12,14,18,21-23H,3-10,13,15-17H2,1-2H3,(H,27,30)(H,28,31)/t21-,22+/m0/s1
• InChIKey: BMDUGRASFCCZRE-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-cyclohexyl-N5-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-cyclohexyl-N5-(2,3-dihydro-1H-inden-5-yl)-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-cyclohexyl-N'-(2,3-dihydro-1H-inden-5-yl)-1-isobutyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.267361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2548319
• LogD (pH = 7.4): 2.2747953
• Log P: 4.7001343
• 摩尔折射率: 126.9377 cm^3
• 极化性: 48.75153 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 6.15
• LOG S: -5.66
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5