methyl (2S)-2-[(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}phenyl)formamido]-3-methylbutanoate

• ChemBase编号: 708608
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: N(C(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1ccc(c(c1)OC1CCN(CC1)C(C)C)OC
• InChI: InChI=1S/C22H34N2O5/c1-14(2)20(22(26)28-6)23-21(25)16-7-8-18(27-5)19(13-16)29-17-9-11-24(12-10-17)15(3)4/h7-8,13-15,17,20H,9-12H2,1-6H3,(H,23,25)/t20-/m0/s1
• InChIKey: MLNSIHYLVNVTGM-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}phenyl)formamido]-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-({3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxyphenyl}formamido)-3-methylbutanoate
• 别名: methyl N-{3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzoyl}-L-valinate

理论计算性质

JChem

• Acid pKa: 14.729037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56308365
• LogD (pH = 7.4): 1.052451
• Log P: 2.6125455
• 摩尔折射率: 111.9212 cm^3
• 极化性: 43.71513 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.9
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5