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

• ChemBase编号: 575410
• 分子式: C23H28FN5O3
• 平均质量: 441.4985232
• 单一同位素质量: 441.217618
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCNC(=O)C)CN(C1)Cc1ccncc1
• Canonical SMILES: CC(=O)NCCNC(=O)[C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C23H28FN5O3/c1-16(30)26-10-11-27-22(31)18-12-19(23(32)28-21-4-2-20(24)3-5-21)15-29(14-18)13-17-6-8-25-9-7-17/h2-9,18-19H,10-15H2,1H3,(H,26,30)(H,27,31)(H,28,32)/t18-,19+/m0/s1
• InChIKey: PJYBQGIJEXHGCC-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(2-acetamidoethyl)-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(2-acetamidoethyl)-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-[2-(acetylamino)ethyl]-N'-(4-fluorophenyl)-1-(4-pyridinylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -2.6524942
• LogD (pH = 7.4): -0.92373735
• Log P: 0.32024032
• 摩尔折射率: 119.3638 cm^3
• 极化性: 45.232147 Å^3
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.12829
• 质子受体: 5
• 质子供体: 3

Provided by Chembridge

• Log P: 1.87
• LOG S: -2.65
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 3