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

• ChemBase编号: 497417
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: c1(C(N2CCC(N3CCOCC3)CC2)C(=O)O)c(cc(cc1)F)F
• Canonical SMILES: OC(=O)C(c1ccc(cc1F)F)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C17H22F2N2O3/c18-12-1-2-14(15(19)11-12)16(17(22)23)21-5-3-13(4-6-21)20-7-9-24-10-8-20/h1-2,11,13,16H,3-10H2,(H,22,23)
• InChIKey: MLSLVXNXRWRYOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3669418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5027287
• LogD (pH = 7.4): -1.0689989
• Log P: -1.0640861
• 摩尔折射率: 85.389 cm^3
• 极化性: 32.81295 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: 1.69
• LOG S: -5.19
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4