2-(3-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 624121
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CCC(Oc2ccc(F)cc2)CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c21-16-4-6-17(7-5-16)26-18-8-10-23(11-9-18)13-15-2-1-3-19(12-15)25-14-20(22)24/h1-7,12,18H,8-11,13-14H2,(H2,22,24)
• InChIKey: LRPWKNZEPLBAAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(4-fluorophenoxy)piperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[4-(4-fluorophenoxy)-1-piperidinyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.52365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37765992
• LogD (pH = 7.4): 1.3959839
• Log P: 2.2229252
• 摩尔折射率: 97.1713 cm^3
• 极化性: 37.674988 Å^3
• 极化表面积: 64.79 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.04
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7