N-({1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1-methylcyclopropane-1-carboxamide

• ChemBase编号: 667462
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: C1(C(=O)NCC2CCN(Cc3cc(c(cc3)OC)F)CC2)(CC1)C
• Canonical SMILES: COc1ccc(cc1F)CN1CCC(CC1)CNC(=O)C1(C)CC1
• InChI: InChI=1S/C19H27FN2O2/c1-19(7-8-19)18(23)21-12-14-5-9-22(10-6-14)13-15-3-4-17(24-2)16(20)11-15/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,21,23)
• InChIKey: CWGAISKVPPJJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-({1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}methyl)-1-methylcyclopropane-1-carboxamide
• 别名: N-{[1-(3-fluoro-4-methoxybenzyl)piperidin-4-yl]methyl}-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.260698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34456137
• LogD (pH = 7.4): 2.096537
• Log P: 2.726109
• 摩尔折射率: 92.8241 cm^3
• 极化性: 35.878742 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.41
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6