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

• ChemBase编号: 546013
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CNC(=O)OC)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCC(C1)COc1ccc(cc1)C
• InChI: InChI=1S/C17H24N2O4/c1-13-5-7-15(8-6-13)23-12-14-4-3-9-19(11-14)16(20)10-18-17(21)22-2/h5-8,14H,3-4,9-12H2,1-2H3,(H,18,21)
• InChIKey: ZDZOZEMJHAEWMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.462641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5988618
• LogD (pH = 7.4): 1.5988615
• Log P: 1.5988618
• 摩尔折射率: 86.431 cm^3
• 极化性: 33.591488 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.7
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6