1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3-phenylpiperazine

• ChemBase编号: 524262
• 分子式: C18H16ClFN4O
• 平均质量: 358.7972432
• 单一同位素质量: 358.09966705
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C18H16ClFN4O/c19-13-6-7-15-22-16(17(20)24(15)10-13)18(25)23-9-8-21-14(11-23)12-4-2-1-3-5-12/h1-7,10,14,21H,8-9,11H2
• InChIKey: MAXBRGGNSSNZRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3-phenylpiperazine
• IUPAC传统名: 1-{6-chloro-3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-3-phenylpiperazine
• 别名: 6-chloro-3-fluoro-2-[(3-phenylpiperazin-1-yl)carbonyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.620951
• LogD (pH = 7.4): 2.1108782
• Log P: 2.3272147
• 摩尔折射率: 94.4501 cm^3
• 极化性: 35.464767 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.13
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 2