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

• ChemBase编号: 667508
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C22H35N3O3/c1-4-28-21(26)11-13-23-22(27)24(3)16-19-9-7-14-25(17-19)15-12-20-10-6-5-8-18(20)2/h5-6,8,10,19H,4,7,9,11-17H2,1-3H3,(H,23,27)
• InChIKey: GZHFILAUQHZWSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.424718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7572984
• LogD (pH = 7.4): 0.6466734
• Log P: 2.5804117
• 摩尔折射率: 112.7135 cm^3
• 极化性: 43.54563 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.36
• LOG S: -4.78
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8