methyl N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]carbamate

• ChemBase编号: 437571
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: C1(CCN(C(=O)CNC(=O)OC)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C17H22N2O4/c1-13(20)17(14-6-4-3-5-7-14)8-10-19(11-9-17)15(21)12-18-16(22)23-2/h3-7H,8-12H2,1-2H3,(H,18,22)
• InChIKey: RRODLZDMGPRVKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]carbamate
• IUPAC传统名: methyl N-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]carbamate
• 别名: methyl [2-(4-acetyl-4-phenyl-1-piperidinyl)-2-oxoethyl]carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.621006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0236261
• LogD (pH = 7.4): 1.023626
• Log P: 1.0236261
• 摩尔折射率: 85.2154 cm^3
• 极化性: 33.065937 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.77
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5