2-[2-chloro-4-({4-[(methylcarbamoyl)methyl]piperidin-1-yl}methyl)phenoxy]propanoic acid

• ChemBase编号: 607750
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: O(c1c(cc(CN2CCC(CC(=O)NC)CC2)cc1)Cl)C(C(=O)O)C
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1ccc(c(c1)Cl)OC(C(=O)O)C
• InChI: InChI=1S/C18H25ClN2O4/c1-12(18(23)24)25-16-4-3-14(9-15(16)19)11-21-7-5-13(6-8-21)10-17(22)20-2/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: HSOLYEJUGYMJFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-4-({4-[(methylcarbamoyl)methyl]piperidin-1-yl}methyl)phenoxy]propanoic acid
• IUPAC传统名: 2-[2-chloro-4-({4-[(methylcarbamoyl)methyl]piperidin-1-yl}methyl)phenoxy]propanoic acid
• 别名: 2-[2-chloro-4-({4-[2-(methylamino)-2-oxoethyl]piperidin-1-yl}methyl)phenoxy]propanoic acid

理论计算性质

JChem

• Acid pKa: 2.9804933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6429284
• LogD (pH = 7.4): -0.81189305
• Log P: -0.6432751
• 摩尔折射率: 96.1231 cm^3
• 极化性: 37.5535 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.96
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7