(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[3-(dimethylamino)propyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 857494
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCCN(C)C)CN(C1)CC(C)C
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1CN(CC(C)C)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C25H40N4O2/c1-18(2)15-29-16-21(24(30)26-11-6-12-28(3)4)13-22(17-29)25(31)27-23-10-9-19-7-5-8-20(19)14-23/h9-10,14,18,21-22H,5-8,11-13,15-17H2,1-4H3,(H,26,30)(H,27,31)/t21-,22+/m0/s1
• InChIKey: XVNQERYRWQBAEI-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.796992
• LogD (pH = 7.4): -1.3968883
• Log P: 2.9794679
• 摩尔折射率: 128.808 cm^3
• 极化性: 49.165554 Å^3
• 极化表面积: 64.68 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: 4.98
• LOG S: -3.82
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7