N-(3-chloro-4-fluorophenyl)-3-[1-(pyrazin-2-yl)piperidin-4-yl]propanamide

• ChemBase编号: 505635
• 分子式: C18H20ClFN4O
• 平均质量: 362.8290032
• 单一同位素质量: 362.13096718
• SMILES: N1(c2nccnc2)CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H20ClFN4O/c19-15-11-14(2-3-16(15)20)23-18(25)4-1-13-5-9-24(10-6-13)17-12-21-7-8-22-17/h2-3,7-8,11-13H,1,4-6,9-10H2,(H,23,25)
• InChIKey: DMYJYMTZIOHPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(pyrazin-2-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(pyrazin-2-yl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-(1-pyrazin-2-ylpiperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1276183
• LogD (pH = 7.4): 3.1277301
• Log P: 3.1277316
• 摩尔折射率: 97.3428 cm^3
• 极化性: 36.07748 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.86
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5