N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methoxy-N-(2-methoxyethyl)acetamide

• ChemBase编号: 422773
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)COC
• Canonical SMILES: COCCN(C(=O)COC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H29FN2O3/c1-24-12-11-22(19(23)15-25-2)13-16-7-9-21(10-8-16)14-17-5-3-4-6-18(17)20/h3-6,16H,7-15H2,1-2H3
• InChIKey: MMXGWWKVNOVGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methoxy-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methoxy-N-(2-methoxyethyl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxy-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.81314
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9392071
• LogD (pH = 7.4): 0.8273775
• Log P: 1.5505487
• 摩尔折射率: 96.8543 cm^3
• 极化性: 37.32877 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -0.72
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7