N'-(2-{1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}ethyl)ethanediamide

• ChemBase编号: 499989
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: c1(c(c(ccc1CN1CC(CCNC(=O)C(=O)N)CCC1)C)F)C
• Canonical SMILES: NC(=O)C(=O)NCCC1CCCN(C1)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C18H26FN3O2/c1-12-5-6-15(13(2)16(12)19)11-22-9-3-4-14(10-22)7-8-21-18(24)17(20)23/h5-6,14H,3-4,7-11H2,1-2H3,(H2,20,23)(H,21,24)
• InChIKey: LYICIVHHOKVQON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-{1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}ethyl)ethanediamide
• IUPAC传统名: N'-(2-{1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl}ethyl)ethanediamide
• 别名: N-{2-[1-(3-fluoro-2,4-dimethylbenzyl)piperidin-3-yl]ethyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 13.156228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9545549
• LogD (pH = 7.4): 0.6970898
• Log P: 2.1720326
• 摩尔折射率: 92.7612 cm^3
• 极化性: 35.164352 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.35
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6