N-(2-fluoro-5-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 452794
• 分子式: C20H31FN4O
• 平均质量: 362.4847432
• 单一同位素质量: 362.24818985
• SMILES: C(=O)(N1C(CCN2CCN(CC2)C)CCCC1)Nc1c(ccc(c1)C)F
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1C(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C20H31FN4O/c1-16-6-7-18(21)19(15-16)22-20(26)25-9-4-3-5-17(25)8-10-24-13-11-23(2)12-14-24/h6-7,15,17H,3-5,8-14H2,1-2H3,(H,22,26)
• InChIKey: QIDZFULNHMTGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-(2-fluoro-5-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.412489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09797837
• LogD (pH = 7.4): 1.6459788
• Log P: 2.8167431
• 摩尔折射率: 105.3955 cm^3
• 极化性: 39.614704 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.35
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4