2-(2-chloro-6-fluorophenyl)-2-[4-(morpholin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 683220
• 分子式: C17H22ClFN2O3
• 平均质量: 356.8195832
• 单一同位素质量: 356.13029847
• SMILES: c1(C(N2CCC(N3CCOCC3)CC2)C(=O)O)c(F)cccc1Cl
• Canonical SMILES: OC(=O)C(c1c(F)cccc1Cl)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C17H22ClFN2O3/c18-13-2-1-3-14(19)15(13)16(17(22)23)21-6-4-12(5-7-21)20-8-10-24-11-9-20/h1-3,12,16H,4-11H2,(H,22,23)
• InChIKey: URNNOQLUCLYOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-2-[4-(morpholin-4-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2-chloro-6-fluorophenyl)[4-(morpholin-4-yl)piperidin-1-yl]acetic acid
• 别名: (2-chloro-6-fluorophenyl)(4-morpholin-4-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3729436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9834107
• LogD (pH = 7.4): -0.6131261
• Log P: -0.59969765
• 摩尔折射率: 89.9774 cm^3
• 极化性: 34.999363 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: 1.75
• LOG S: -5.37
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4