methyl (2S)-2-({2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)-3-methylbutanoate

• ChemBase编号: 445701
• 分子式: C21H30N2O6
• 平均质量: 406.4727
• 单一同位素质量: 406.21038669
• SMILES: c1(C(=O)N[C@H](C(=O)OC)C(C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30N2O6/c1-13(2)19(21(26)28-5)22-20(25)17-12-16(27-4)6-7-18(17)29-15-8-10-23(11-9-15)14(3)24/h6-7,12-13,15,19H,8-11H2,1-5H3,(H,22,25)/t19-/m0/s1
• InChIKey: WQQDGPCQIRLHQU-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-({2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxyphenyl}formamido)-3-methylbutanoate
• 别名: methyl N-{2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-L-valinate

理论计算性质

JChem

• Acid pKa: 13.75338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0660568
• LogD (pH = 7.4): 1.0660567
• Log P: 1.066057
• 摩尔折射率: 107.025 cm^3
• 极化性: 41.607048 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -3.32
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 5