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

• ChemBase编号: 361255
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)CNC(=O)OC)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C16H22N2O3/c1-12-6-3-4-8-14(12)13-7-5-9-18(11-13)15(19)10-17-16(20)21-2/h3-4,6,8,13H,5,7,9-11H2,1-2H3,(H,17,20)
• InChIKey: JIJCFNPAVNUNIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.864807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.793636
• LogD (pH = 7.4): 1.7936358
• Log P: 1.793636
• 摩尔折射率: 80.4362 cm^3
• 极化性: 31.055239 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4