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

• ChemBase编号: 369204
• 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(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCC(C1)COc1cccc(c1)OC
• InChI: InChI=1S/C17H24N2O5/c1-22-14-6-3-7-15(9-14)24-12-13-5-4-8-19(11-13)16(20)10-18-17(21)23-2/h3,6-7,9,13H,4-5,8,10-12H2,1-2H3,(H,18,21)
• InChIKey: HHRNCSFVZIZIQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.329949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9277691
• LogD (pH = 7.4): 0.92776865
• Log P: 0.9277691
• 摩尔折射率: 87.853 cm^3
• 极化性: 34.37335 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: 1.87
• LOG S: -3.25
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7