N-[(2-fluorophenyl)methyl]-2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]acetamide

• ChemBase编号: 387678
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N(C1CCN(CC1)C)(CC(=O)NCc1c(F)cccc1)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccnc1)CC(=O)NCc1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c1-25-11-8-19(9-12-25)26(15-17-5-4-10-23-13-17)16-21(27)24-14-18-6-2-3-7-20(18)22/h2-7,10,13,19H,8-9,11-12,14-16H2,1H3,(H,24,27)
• InChIKey: LKTSYULULXXCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-[(1-methylpiperidin-4-yl)(pyridin-3-ylmethyl)amino]acetamide
• 别名: N~1~-(2-fluorobenzyl)-N~2~-(1-methyl-4-piperidinyl)-N~2~-(3-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.67853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2023559
• LogD (pH = 7.4): -0.23469284
• Log P: 1.4856681
• 摩尔折射率: 105.5274 cm^3
• 极化性: 40.6151 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.56
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7