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

• ChemBase编号: 498575
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NC2CCCC2)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)NC1CCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H29N3O2/c25-20(23-18-6-1-2-7-18)16-10-17(13-22-12-16)21(26)24-19-9-8-14-4-3-5-15(14)11-19/h8-9,11,16-18,22H,1-7,10,12-13H2,(H,23,25)(H,24,26)/t16-,17+/m0/s1
• InChIKey: UNWRTGSSGXZPDU-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2593975
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.406758
• LogD (pH = 7.4): 1.0694492
• Log P: 2.6282144
• 摩尔折射率: 103.2978 cm^3
• 极化性: 39.539913 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: 3.49
• LOG S: -4.51
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4