N-[2-(dimethylamino)ethyl]-3-({1-[(4-fluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 422104
• 分子式: C24H32FN3O3
• 平均质量: 429.5275832
• 单一同位素质量: 429.24277012
• SMILES: c1(cc(C(=O)NCCN(C)C)ccc1OC)OC1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1ccc(cc1)F)C(=O)NCCN(C)C
• InChI: InChI=1S/C24H32FN3O3/c1-27(2)15-12-26-24(29)19-6-9-22(30-3)23(16-19)31-21-10-13-28(14-11-21)17-18-4-7-20(25)8-5-18/h4-9,16,21H,10-15,17H2,1-3H3,(H,26,29)
• InChIKey: RIRHKFVJQQVZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-({1-[(4-fluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-({1-[(4-fluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-{[1-(4-fluorobenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.692814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4457462
• LogD (pH = 7.4): 1.0143872
• Log P: 2.6448452
• 摩尔折射率: 121.2587 cm^3
• 极化性: 46.342228 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.48
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7