methyl (2S)-3-methyl-2-[(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}phenyl)formamido]butanoate

• ChemBase编号: 537040
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N(C(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C26H34N2O4/c1-19(2)24(26(30)31-3)27-25(29)21-9-11-22(12-10-21)32-23-14-17-28(18-15-23)16-13-20-7-5-4-6-8-20/h4-12,19,23-24H,13-18H2,1-3H3,(H,27,29)/t24-/m0/s1
• InChIKey: ALNFEBYRSNLYID-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.079995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8961131
• LogD (pH = 7.4): 2.555895
• Log P: 4.0099683
• 摩尔折射率: 125.6582 cm^3
• 极化性: 48.855022 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 4.51
• LOG S: -5.55
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8