1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 700098
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(C(=O)CN(CCOC)C)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCCN(CC(=O)N1CCC(CC1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H27FN2O2/c1-20(11-12-23-2)14-18(22)21-9-7-16(8-10-21)13-15-3-5-17(19)6-4-15/h3-6,16H,7-14H2,1-2H3
• InChIKey: AHZDNOITIPLQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: 2-[4-(4-fluorobenzyl)-1-piperidinyl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40838265
• LogD (pH = 7.4): 1.903698
• Log P: 2.1200466
• 摩尔折射率: 90.3348 cm^3
• 极化性: 34.70761 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.46
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7