methyl N-{1-[4-(4-methylphenoxy)piperidin-1-yl]-1-oxopropan-2-yl}carbamate

• ChemBase编号: 543693
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)C)C(NC(=O)OC)C
• Canonical SMILES: COC(=O)NC(C(=O)N1CCC(CC1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C17H24N2O4/c1-12-4-6-14(7-5-12)23-15-8-10-19(11-9-15)16(20)13(2)18-17(21)22-3/h4-7,13,15H,8-11H2,1-3H3,(H,18,21)
• InChIKey: JNRLPKFTLOYVJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.359051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6654686
• LogD (pH = 7.4): 1.6654681
• Log P: 1.6654686
• 摩尔折射率: 86.2057 cm^3
• 极化性: 33.59133 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: 2.54
• LOG S: -3.71
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5