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

• ChemBase编号: 319943
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: N1(C(=O)CCC1)CC1CCN(Cc2c(OCC(=O)O)ccc(c2)Cl)CC1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC(CC1)CN1CCCC1=O)Cl
• InChI: InChI=1S/C19H25ClN2O4/c20-16-3-4-17(26-13-19(24)25)15(10-16)12-21-8-5-14(6-9-21)11-22-7-1-2-18(22)23/h3-4,10,14H,1-2,5-9,11-13H2,(H,24,25)
• InChIKey: CMWFIDUMMXILBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-2-({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetic acid
• IUPAC传统名: 4-chloro-2-({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)phenoxyacetic acid
• 别名: [4-chloro-2-({4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.364089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9411556
• LogD (pH = 7.4): -1.1234871
• Log P: -0.9445648
• 摩尔折射率: 99.3889 cm^3
• 极化性: 38.643887 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.71
• LOG S: -3.44
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7