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

• ChemBase编号: 780614
• 分子式: C25H31FN4O3
• 平均质量: 454.5370432
• 单一同位素质量: 454.23801909
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCNC(=O)C)CN(C1)CCc1ccccc1
• Canonical SMILES: CC(=O)NCCNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C25H31FN4O3/c1-18(31)27-12-13-28-24(32)20-15-21(25(33)29-23-9-7-22(26)8-10-23)17-30(16-20)14-11-19-5-3-2-4-6-19/h2-10,20-21H,11-17H2,1H3,(H,27,31)(H,28,32)(H,29,33)/t20-,21+/m0/s1
• InChIKey: ZKSJBIHJCDEGRQ-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168197
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.543756
• LogD (pH = 7.4): -0.21633066
• Log P: 1.826574
• 摩尔折射率: 126.2757 cm^3
• 极化性: 47.870384 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.69
• LOG S: -3.99
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 9