N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)propanamide

• ChemBase编号: 707350
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: C(=O)(CCN1CC(CCC1)C)N(Cc1ccc(F)cc1)C
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C17H25FN2O/c1-14-4-3-10-20(12-14)11-9-17(21)19(2)13-15-5-7-16(18)8-6-15/h5-8,14H,3-4,9-13H2,1-2H3
• InChIKey: YKKLNZGNEQCLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-methyl-3-(3-methylpiperidin-1-yl)propanamide
• 别名: N-(4-fluorobenzyl)-N-methyl-3-(3-methyl-1-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.8028814
• LogD (pH = 7.4): 0.3005493
• Log P: 2.628089
• 摩尔折射率: 83.8303 cm^3
• 极化性: 32.237442 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.38
• LOG S: -2.58
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5