N3-{2-[(4-fluorophenyl)formamido]ethyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 794511
• 分子式: C18H25FN4O3
• 平均质量: 364.4145032
• 单一同位素质量: 364.1910689
• SMILES: C(=O)(N1CC(C(=O)NCCNC(=O)c2ccc(cc2)F)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H25FN4O3/c1-22(2)18(26)23-11-3-4-14(12-23)17(25)21-10-9-20-16(24)13-5-7-15(19)8-6-13/h5-8,14H,3-4,9-12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: OHRHWCQFBNOYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{2-[(4-fluorophenyl)formamido]ethyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{2-[(4-fluorophenyl)formamido]ethyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-{2-[(4-fluorobenzoyl)amino]ethyl}-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.492157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19536074
• LogD (pH = 7.4): 0.1953611
• Log P: 0.19536112
• 摩尔折射率: 95.9567 cm^3
• 极化性: 35.99921 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.83
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5