N-(3-fluoro-4-methylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 665409
• 分子式: C19H29FN4O
• 平均质量: 348.4581632
• 单一同位素质量: 348.23253979
• SMILES: C(=O)(N1CCN(CC2CCN(CC2)C)CC1)Nc1cc(c(cc1)C)F
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C19H29FN4O/c1-15-3-4-17(13-18(15)20)21-19(25)24-11-9-23(10-12-24)14-16-5-7-22(2)8-6-16/h3-4,13,16H,5-12,14H2,1-2H3,(H,21,25)
• InChIKey: JTTWYEDEIPQMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-4-methylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(3-fluoro-4-methylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
• 别名: N-(3-fluoro-4-methylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.241335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0715
• LogD (pH = 7.4): 0.069252156
• Log P: 2.3154125
• 摩尔折射率: 100.9679 cm^3
• 极化性: 37.776253 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.89
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3