N3-[(4-fluorophenyl)methyl]-N1,N1-dimethyl-N3-(prop-2-yn-1-yl)piperidine-1,3-dicarboxamide

• ChemBase编号: 467964
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C(=O)(N1CC(C(=O)N(Cc2ccc(F)cc2)CC#C)CCC1)N(C)C
• Canonical SMILES: C#CCN(C(=O)C1CCCN(C1)C(=O)N(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c1-4-11-22(13-15-7-9-17(20)10-8-15)18(24)16-6-5-12-23(14-16)19(25)21(2)3/h1,7-10,16H,5-6,11-14H2,2-3H3
• InChIKey: FVQAUAPIFVVXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(4-fluorophenyl)methyl]-N1,N1-dimethyl-N3-(prop-2-yn-1-yl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[(4-fluorophenyl)methyl]-N1,N1-dimethyl-N3-(prop-2-yn-1-yl)piperidine-1,3-dicarboxamide
• 别名: N~3~-(4-fluorobenzyl)-N~1~,N~1~-dimethyl-N~3~-prop-2-yn-1-ylpiperidine-1,3-dicarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.495556
• LogD (pH = 7.4): 1.4955561
• Log P: 1.4955561
• 摩尔折射率: 94.9821 cm^3
• 极化性: 35.677742 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5