methyl N-{2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 480800
• 分子式: C15H19FN2O4
• 平均质量: 310.3207632
• 单一同位素质量: 310.13288532
• SMILES: N1(C(=O)CNC(=O)OC)CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C15H19FN2O4/c1-21-15(20)17-10-14(19)18-7-5-12(6-8-18)22-13-4-2-3-11(16)9-13/h2-4,9,12H,5-8,10H2,1H3,(H,17,20)
• InChIKey: XYFYCJJSPWDUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[4-(3-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.174871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7259848
• LogD (pH = 7.4): 0.7259842
• Log P: 0.7259849
• 摩尔折射率: 76.887 cm^3
• 极化性: 29.742838 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.03
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5