N-(3-fluoro-4-methylphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 828909
• 分子式: C17H24FN3O
• 平均质量: 305.3903632
• 单一同位素质量: 305.19034062
• SMILES: N1(C(=O)Nc2cc(c(cc2)C)F)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C17H24FN3O/c1-12-6-7-14(9-16(12)18)19-17(22)20-10-15(11-20)21-8-4-3-5-13(21)2/h6-7,9,13,15H,3-5,8,10-11H2,1-2H3,(H,19,22)
• InChIKey: WGYVAWVWELTXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-4-methylphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(3-fluoro-4-methylphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-(3-fluoro-4-methylphenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.237407
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6764422
• LogD (pH = 7.4): 2.4418316
• Log P: 3.1547139
• 摩尔折射率: 86.9298 cm^3
• 极化性: 32.571384 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.05
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2