N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 442427
• 分子式: C27H37FN4O2
• 平均质量: 468.6066832
• 单一同位素质量: 468.29005466
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(N2CCN(CC2)CCO)CC1
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)c1ccc(cc1)CC(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C27H37FN4O2/c28-24-3-1-2-22(20-24)8-11-29-27(34)21-23-4-6-25(7-5-23)31-12-9-26(10-13-31)32-16-14-30(15-17-32)18-19-33/h1-7,20,26,33H,8-19,21H2,(H,29,34)
• InChIKey: TUVRVUBILALNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl}phenyl)acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[4-(2-hydroxyethyl)-1-piperazinyl]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.047083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.562301
• LogD (pH = 7.4): 1.1588364
• Log P: 2.4754314
• 摩尔折射率: 135.8906 cm^3
• 极化性: 51.755783 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -4.2
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 9