(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-fluorophenyl)methyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 580327
• 分子式: C27H34FN3O2
• 平均质量: 451.5761632
• 单一同位素质量: 451.26350556
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2ccc(F)cc2)CN(C1)CC(C)C
• Canonical SMILES: CC(CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCc1ccc(cc1)F)C
• InChI: InChI=1S/C27H34FN3O2/c1-18(2)15-31-16-22(26(32)29-14-19-6-9-24(28)10-7-19)12-23(17-31)27(33)30-25-11-8-20-4-3-5-21(20)13-25/h6-11,13,18,22-23H,3-5,12,14-17H2,1-2H3,(H,29,32)(H,30,33)/t22-,23+/m0/s1
• InChIKey: HKINEVVYAOEATD-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-fluorophenyl)methyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-fluorophenyl)methyl]-1-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-fluorobenzyl)-1-isobutyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.195435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3134258
• LogD (pH = 7.4): 2.2670221
• Log P: 4.7680387
• 摩尔折射率: 130.7525 cm^3
• 极化性: 49.511257 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.09
• LOG S: -6.08
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6