(3S,5R)-N3-[2-(dimethylamino)ethyl]-N5-(4-fluorophenyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 369553
• 分子式: C25H33FN4O2
• 平均质量: 440.5535232
• 单一同位素质量: 440.25875454
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCN(C)C)CN(C1)CCc1ccccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C25H33FN4O2/c1-29(2)15-13-27-24(31)20-16-21(25(32)28-23-10-8-22(26)9-11-23)18-30(17-20)14-12-19-6-4-3-5-7-19/h3-11,20-21H,12-18H2,1-2H3,(H,27,31)(H,28,32)/t20-,21+/m0/s1
• InChIKey: OYHDCHARIRTVOH-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.192934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4351168
• LogD (pH = 7.4): -0.35919654
• Log P: 2.8233557
• 摩尔折射率: 126.9012 cm^3
• 极化性: 48.166878 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 4.7
• LOG S: -3.66
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8