methyl 3-[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]propanoate

• ChemBase编号: 830546
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)CCC(=O)OC
• Canonical SMILES: CCN(C(=O)CCC(=O)OC)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H34N2O3/c1-4-24(21(25)9-10-22(26)27-3)17-19-11-14-23(15-12-19)16-13-20-8-6-5-7-18(20)2/h5-8,19H,4,9-17H2,1-3H3
• InChIKey: VYKXBUJLNHRCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]propanoate
• 别名: methyl 4-[ethyl({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)amino]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.56108224
• LogD (pH = 7.4): 0.87782484
• Log P: 2.7585912
• 摩尔折射率: 109.3482 cm^3
• 极化性: 42.40946 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.27
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8