N-[(3-fluorophenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 674155
• 分子式: C16H23FN2O
• 平均质量: 278.3650232
• 单一同位素质量: 278.17944159
• SMILES: N1(C(CCC(=O)NCc2cc(F)ccc2)CCCC1)C
• Canonical SMILES: O=C(NCc1cccc(c1)F)CCC1CCCCN1C
• InChI: InChI=1S/C16H23FN2O/c1-19-10-3-2-7-15(19)8-9-16(20)18-12-13-5-4-6-14(17)11-13/h4-6,11,15H,2-3,7-10,12H2,1H3,(H,18,20)
• InChIKey: QPVJTNKIMCPJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-(3-fluorobenzyl)-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.123422
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.99983364
• LogD (pH = 7.4): 0.2773277
• Log P: 2.3878684
• 摩尔折射率: 78.8872 cm^3
• 极化性: 30.397411 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.07
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5