(3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-(oxolan-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 713877
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC2OCCC2)CN(C1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccccc2)C[C@H](C1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H30FN3O3/c26-21-8-10-22(11-9-21)28-25(31)20-13-19(24(30)27-14-23-7-4-12-32-23)16-29(17-20)15-18-5-2-1-3-6-18/h1-3,5-6,8-11,19-20,23H,4,7,12-17H2,(H,27,30)(H,28,31)/t19-,20+,23?/m0/s1
• InChIKey: IVRVLRVKLLZKTP-RCCQNZRSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-(oxolan-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N3-(4-fluorophenyl)-N5-(oxolan-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-1-benzyl-N-(4-fluorophenyl)-N'-(tetrahydro-2-furanylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.176213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32835203
• LogD (pH = 7.4): 1.1971711
• Log P: 2.934639
• 摩尔折射率: 122.3818 cm^3
• 极化性: 46.690704 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 4.58
• LOG S: -4.19
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7