2-(4-amino-3-fluorophenyl)-2-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 592493
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(c2cc(c(cc2)N)F)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)F)N)N1CCC(CC1)(C(=O)N)N1CCCCC1
• InChI: InChI=1S/C19H27FN4O3/c20-14-12-13(4-5-15(14)21)16(17(25)26)23-10-6-19(7-11-23,18(22)27)24-8-2-1-3-9-24/h4-5,12,16H,1-3,6-11,21H2,(H2,22,27)(H,25,26)
• InChIKey: QKXSPDCELPXTAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-amino-3-fluorophenyl)-2-[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (4-amino-3-fluorophenyl)[4-carbamoyl-4-(piperidin-1-yl)piperidin-1-yl]acetic acid
• 别名: [4'-(aminocarbonyl)-1,4'-bipiperidin-1'-yl](4-amino-3-fluorophenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.0100958
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1355553
• LogD (pH = 7.4): -2.0988061
• Log P: -2.0730925
• 摩尔折射率: 100.8871 cm^3
• 极化性: 38.43713 Å^3
• 极化表面积: 112.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.02
• LOG S: -4.9
• 极化表面积: 112.89 Å^2
• 可自由旋转的化学键: 5