(3R,5S)-N3-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-N5-(2-methylpropyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 509714
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: c1(c[nH]c2c1cccc2)CN1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC(C)C)C1
• Canonical SMILES: CC(CNC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)Nc1ccc(cc1)F)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C26H31FN4O2/c1-17(2)12-29-25(32)18-11-19(26(33)30-22-9-7-21(27)8-10-22)15-31(14-18)16-20-13-28-24-6-4-3-5-23(20)24/h3-10,13,17-19,28H,11-12,14-16H2,1-2H3,(H,29,32)(H,30,33)/t18-,19+/m0/s1
• InChIKey: HFXQICWWEULJBA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-N5-(2-methylpropyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-N5-(2-methylpropyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-1-(1H-indol-3-ylmethyl)-N'-isobutyl-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.187289
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.47691977
• LogD (pH = 7.4): 1.7708949
• Log P: 3.8591151
• 摩尔折射率: 128.9578 cm^3
• 极化性: 50.071693 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 5.18
• LOG S: -4.36
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6