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

• ChemBase编号: 795331
• 分子式: C22H35FN4O2
• 平均质量: 406.5373032
• 单一同位素质量: 406.2744046
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCCN(C)C)CN(C1)CC(C)C
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1CN(CC(C)C)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C22H35FN4O2/c1-16(2)13-27-14-17(21(28)24-10-5-11-26(3)4)12-18(15-27)22(29)25-20-8-6-19(23)7-9-20/h6-9,16-18H,5,10-15H2,1-4H3,(H,24,28)(H,25,29)/t17-,18+/m0/s1
• InChIKey: KDWKJMGFOQVWHF-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.200403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.655995
• LogD (pH = 7.4): -2.2135925
• Log P: 2.1144843
• 摩尔折射率: 116.1432 cm^3
• 极化性: 44.18099 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: 4.37
• LOG S: -3.02
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7