N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[methyl(1-methylpiperidin-4-yl)amino]acetamide

• ChemBase编号: 595077
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1(ncc(c1)CN(C(=O)CN(C1CCN(CC1)C)C)C)c1ccc(cc1)F
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C20H28FN5O/c1-23-10-8-18(9-11-23)24(2)15-20(27)25(3)13-16-12-22-26(14-16)19-6-4-17(21)5-7-19/h4-7,12,14,18H,8-11,13,15H2,1-3H3
• InChIKey: ADNBDISZIONWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[methyl(1-methylpiperidin-4-yl)amino]acetamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2-[methyl(1-methylpiperidin-4-yl)amino]acetamide
• 别名: N~1~-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N~1~,N~2~-dimethyl-N~2~-(1-methyl-4-piperidinyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0227127
• LogD (pH = 7.4): -0.6545851
• Log P: 1.288362
• 摩尔折射率: 106.3301 cm^3
• 极化性: 40.840893 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.43
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6