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

• ChemBase编号: 579870
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCC)CN(C1)CC(C)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CN(CC(C)C)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C24H37N3O2/c1-4-5-11-25-23(28)20-12-21(16-27(15-20)14-17(2)3)24(29)26-22-10-9-18-7-6-8-19(18)13-22/h9-10,13,17,20-21H,4-8,11-12,14-16H2,1-3H3,(H,25,28)(H,26,29)/t20-,21+/m0/s1
• InChIKey: CZAKZGAUEUZFLQ-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7721549
• LogD (pH = 7.4): 1.7410599
• Log P: 4.2247624
• 摩尔折射率: 119.7971 cm^3
• 极化性: 45.796497 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.61
• LOG S: -5.15
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5