methyl 2-[1-(1-cycloheptyl-6-oxopiperidin-3-yl)-N-methylformamido]acetate

• ChemBase编号: 548663
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: N1(CC(C(=O)N(CC(=O)OC)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: COC(=O)CN(C(=O)C1CCC(=O)N(C1)C1CCCCCC1)C
• InChI: InChI=1S/C17H28N2O4/c1-18(12-16(21)23-2)17(22)13-9-10-15(20)19(11-13)14-7-5-3-4-6-8-14/h13-14H,3-12H2,1-2H3
• InChIKey: AMUMFFXQYJFGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(1-cycloheptyl-6-oxopiperidin-3-yl)-N-methylformamido]acetate
• IUPAC传统名: methyl 2-[1-(1-cycloheptyl-6-oxopiperidin-3-yl)-N-methylformamido]acetate
• 别名: methyl N-[(1-cycloheptyl-6-oxo-3-piperidinyl)carbonyl]-N-methylglycinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97541314
• LogD (pH = 7.4): 0.9754135
• Log P: 0.9754135
• 摩尔折射率: 85.926 cm^3
• 极化性: 33.810112 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.37
• LOG S: -1.97
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4