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

• ChemBase编号: 558701
• 分子式: C30H32FN3O2
• 平均质量: 485.5923832
• 单一同位素质量: 485.2478555
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc(F)ccc2)CN(C1)Cc1ccccc1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C30H32FN3O2/c31-27-11-4-8-22(14-27)17-32-29(35)25-15-26(20-34(19-25)18-21-6-2-1-3-7-21)30(36)33-28-13-12-23-9-5-10-24(23)16-28/h1-4,6-8,11-14,16,25-26H,5,9-10,15,17-20H2,(H,32,35)(H,33,36)/t25-,26+/m0/s1
• InChIKey: UZMRAPFUFBTMDK-IZZNHLLZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.188022
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9636834
• LogD (pH = 7.4): 3.459756
• Log P: 5.2482085
• 摩尔折射率: 141.6209 cm^3
• 极化性: 53.577858 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 6.32
• LOG S: -6.11
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7