N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

• ChemBase编号: 745787
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CN(Cc2cnccc2)C)CCC1
• Canonical SMILES: O=C(CN(Cc1cccnc1)C)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c1-25(13-17-6-4-10-23-12-17)16-21(27)24-19-8-5-11-26(15-19)14-18-7-2-3-9-20(18)22/h2-4,6-7,9-10,12,19H,5,8,11,13-16H2,1H3,(H,24,27)
• InChIKey: HQNTVCHOTNXLJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.77383924
• LogD (pH = 7.4): 1.6483214
• Log P: 1.943071
• 摩尔折射率: 105.3066 cm^3
• 极化性: 40.615135 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
• Acid pKa: 14.684962
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.75
• LOG S: -1.67
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4