methyl (2S)-3-methyl-2-({1-[4-(2-phenoxyacetamido)phenyl]piperidin-4-yl}amino)butanoate

• ChemBase编号: 697476
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(N[C@H](C(=O)OC)C(C)C)CC1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC1CCN(CC1)c1ccc(cc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C25H33N3O4/c1-18(2)24(25(30)31-3)27-20-13-15-28(16-14-20)21-11-9-19(10-12-21)26-23(29)17-32-22-7-5-4-6-8-22/h4-12,18,20,24,27H,13-17H2,1-3H3,(H,26,29)/t24-/m0/s1
• InChIKey: ATDHUMPNXGJBMH-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-({1-[4-(2-phenoxyacetamido)phenyl]piperidin-4-yl}amino)butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-({1-[4-(2-phenoxyacetamido)phenyl]piperidin-4-yl}amino)butanoate
• 别名: methyl N-(1-{4-[(phenoxyacetyl)amino]phenyl}-4-piperidinyl)-L-valinate

理论计算性质

JChem

• Acid pKa: 12.78915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.08545
• LogD (pH = 7.4): 3.4249997
• Log P: 3.5597987
• 摩尔折射率: 125.8113 cm^3
• 极化性: 48.437614 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 3.76
• LOG S: -5.19
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8