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

• ChemBase编号: 628399
• 分子式: C26H35FN4O2
• 平均质量: 454.5801032
• 单一同位素质量: 454.2744046
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCN(C)C)CN(C1)CCc1ccccc1
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C26H35FN4O2/c1-30(2)15-6-14-28-25(32)21-17-22(26(33)29-24-11-9-23(27)10-12-24)19-31(18-21)16-13-20-7-4-3-5-8-20/h3-5,7-12,21-22H,6,13-19H2,1-2H3,(H,28,32)(H,29,33)/t21-,22+/m0/s1
• InChIKey: IXOZUELTCAQLOJ-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.197748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.810867
• LogD (pH = 7.4): -1.0522429
• Log P: 2.8833153
• 摩尔折射率: 131.7666 cm^3
• 极化性: 50.007534 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.92
• LOG S: -4.05
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9