ethyl 2-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]amino}acetate

• ChemBase编号: 556486
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C21H33N3O3/c1-4-27-20(25)14-22-21(26)23(3)15-18-9-7-12-24(16-18)13-11-19-10-6-5-8-17(19)2/h5-6,8,10,18H,4,7,9,11-16H2,1-3H3,(H,22,26)
• InChIKey: SOMRVNOLPHLROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]amino}acetate
• IUPAC传统名: ethyl 2-{[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]amino}acetate
• 别名: ethyl N-{[methyl({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)amino]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 15.024854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.99431103
• LogD (pH = 7.4): 0.40966067
• Log P: 2.343399
• 摩尔折射率: 108.0141 cm^3
• 极化性: 41.704777 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7