methyl N-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 475580
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)CNC(=O)OC)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: COC(=O)NCC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N2O5/c1-18(9-13-4-5-14-15(8-13)25-12-24-14)6-3-7-20(11-18)16(21)10-19-17(22)23-2/h4-5,8H,3,6-7,9-12H2,1-2H3,(H,19,22)
• InChIKey: OBXSNVWRCFMHIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.388101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7260176
• LogD (pH = 7.4): 1.7260172
• Log P: 1.7260176
• 摩尔折射率: 90.161 cm^3
• 极化性: 35.48533 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.0
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5