methyl N-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]carbamate

• ChemBase编号: 702047
• 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(c2ccccc2)(CCC1)C
• Canonical SMILES: COC(=O)NCC(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H22N2O3/c1-16(13-7-4-3-5-8-13)9-6-10-18(12-16)14(19)11-17-15(20)21-2/h3-5,7-8H,6,9-12H2,1-2H3,(H,17,20)
• InChIKey: SOQKJMFJXYMDDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83552
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6582155
• LogD (pH = 7.4): 1.6582153
• Log P: 1.6582155
• 摩尔折射率: 79.7931 cm^3
• 极化性: 31.13067 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: 2.64
• LOG S: -3.1
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4