N-(6-chloro-2-methylpyridin-3-yl)-4-[(3,5-difluorophenyl)methyl]piperazine-1-carboxamide

• ChemBase编号: 821989
• 分子式: C18H19ClF2N4O
• 平均质量: 380.8194664
• 单一同位素质量: 380.12154537
• SMILES: C(=O)(N1CCN(Cc2cc(cc(c2)F)F)CC1)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: Fc1cc(CN2CCN(CC2)C(=O)Nc2ccc(nc2C)Cl)cc(c1)F
• InChI: InChI=1S/C18H19ClF2N4O/c1-12-16(2-3-17(19)22-12)23-18(26)25-6-4-24(5-7-25)11-13-8-14(20)10-15(21)9-13/h2-3,8-10H,4-7,11H2,1H3,(H,23,26)
• InChIKey: UDUAUTNGAPMCDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloro-2-methylpyridin-3-yl)-4-[(3,5-difluorophenyl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(6-chloro-2-methylpyridin-3-yl)-4-[(3,5-difluorophenyl)methyl]piperazine-1-carboxamide
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-4-(3,5-difluorobenzyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.285425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5703137
• LogD (pH = 7.4): 2.9129684
• Log P: 2.919679
• 摩尔折射率: 98.7873 cm^3
• 极化性: 36.325447 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.5
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3