N1-(3-fluoro-5-methylphenyl)-N4-(1-methoxypropan-2-yl)piperidine-1,4-dicarboxamide

• ChemBase编号: 748731
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: C(=O)(N1CCC(C(=O)NC(COC)C)CC1)Nc1cc(cc(c1)C)F
• Canonical SMILES: COCC(NC(=O)C1CCN(CC1)C(=O)Nc1cc(C)cc(c1)F)C
• InChI: InChI=1S/C18H26FN3O3/c1-12-8-15(19)10-16(9-12)21-18(24)22-6-4-14(5-7-22)17(23)20-13(2)11-25-3/h8-10,13-14H,4-7,11H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: OAANVSDQXWLXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(3-fluoro-5-methylphenyl)-N4-(1-methoxypropan-2-yl)piperidine-1,4-dicarboxamide
• IUPAC传统名: N1-(3-fluoro-5-methylphenyl)-N4-(1-methoxypropan-2-yl)piperidine-1,4-dicarboxamide
• 别名: N~1~-(3-fluoro-5-methylphenyl)-N~4~-(2-methoxy-1-methylethyl)piperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.885204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8403295
• LogD (pH = 7.4): 1.8403283
• Log P: 1.8403298
• 摩尔折射率: 95.2118 cm^3
• 极化性: 35.57429 Å^3
• 极化表面积: 70.67 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: 1.48
• LOG S: -3.03
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5