N-[(4-fluorophenyl)methyl]-2-[methyl(piperidin-4-yl)amino]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 751276
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C(=O)(N(Cc1ccc(F)cc1)Cc1ccncc1)CN(C1CCNCC1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CN(C1CCNCC1)C)Cc1ccncc1
• InChI: InChI=1S/C21H27FN4O/c1-25(20-8-12-24-13-9-20)16-21(27)26(15-18-6-10-23-11-7-18)14-17-2-4-19(22)5-3-17/h2-7,10-11,20,24H,8-9,12-16H2,1H3
• InChIKey: SWVAQAWDJBWQMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1356862
• LogD (pH = 7.4): -1.4322413
• Log P: 1.3262962
• 摩尔折射率: 105.1294 cm^3
• 极化性: 40.61489 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: 1.9
• LOG S: -2.22
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7