2-(2,3-dimethylphenyl)-2-[4-(morpholin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 730135
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(C(N2CCC(N3CCOCC3)CC2)C(=O)O)c(c(ccc1)C)C
• Canonical SMILES: OC(=O)C(c1cccc(c1C)C)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H28N2O3/c1-14-4-3-5-17(15(14)2)18(19(22)23)21-8-6-16(7-9-21)20-10-12-24-13-11-20/h3-5,16,18H,6-13H2,1-2H3,(H,22,23)
• InChIKey: JKUXGTINQBWHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenyl)-2-[4-(morpholin-4-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2,3-dimethylphenyl)[4-(morpholin-4-yl)piperidin-1-yl]acetic acid
• 别名: (2,3-dimethylphenyl)(4-morpholin-4-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.7924505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9518347
• LogD (pH = 7.4): -0.3105314
• Log P: -0.2986389
• 摩尔折射率: 95.0386 cm^3
• 极化性: 36.907246 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.8
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4