2-(2-fluorophenyl)-2-{[4-(piperidin-1-ylmethyl)phenyl]formamido}acetic acid

• ChemBase编号: 595960
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N(C(c1c(F)cccc1)C(=O)O)C(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: OC(=O)C(c1ccccc1F)NC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H23FN2O3/c22-18-7-3-2-6-17(18)19(21(26)27)23-20(25)16-10-8-15(9-11-16)14-24-12-4-1-5-13-24/h2-3,6-11,19H,1,4-5,12-14H2,(H,23,25)(H,26,27)
• InChIKey: LRCPMGDQOYRPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-2-{[4-(piperidin-1-ylmethyl)phenyl]formamido}acetic acid
• IUPAC传统名: (2-fluorophenyl)({[4-(piperidin-1-ylmethyl)phenyl]formamido})acetic acid
• 别名: (2-fluorophenyl){[4-(1-piperidinylmethyl)benzoyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1459544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66422564
• LogD (pH = 7.4): 0.65578735
• Log P: 0.6650331
• 摩尔折射率: 101.3767 cm^3
• 极化性: 38.459858 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.63
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6