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

• ChemBase编号: 425892
• 分子式: C22H32N2O6
• 平均质量: 420.49928
• 单一同位素质量: 420.22603675
• SMILES: N(C(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1)[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N[C@H](C(=O)OC)C(C)C
• InChI: InChI=1S/C22H32N2O6/c1-15(2)20(22(27)29-4)23-21(26)16-5-7-17(8-6-16)30-18-9-12-24(13-10-18)19(25)11-14-28-3/h5-8,15,18,20H,9-14H2,1-4H3,(H,23,26)/t20-/m0/s1
• InChIKey: ILOYHPARTHSQNU-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.079993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2866192
• LogD (pH = 7.4): 1.2866194
• Log P: 1.2866194
• 摩尔折射率: 111.7146 cm^3
• 极化性: 43.453194 Å^3
• 极化表面积: 94.17 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.81
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 7