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

• ChemBase编号: 736612
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: N1(C(=O)CNC(=O)OC)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCC(C1)COc1ccc(cc1)OC
• InChI: InChI=1S/C17H24N2O5/c1-22-14-5-7-15(8-6-14)24-12-13-4-3-9-19(11-13)16(20)10-18-17(21)23-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,18,21)
• InChIKey: RHFZKQLSUMVSJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9277691
• LogD (pH = 7.4): 0.9277687
• Log P: 0.9277691
• 摩尔折射率: 87.853 cm^3
• 极化性: 34.372448 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.39
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7