4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 582844
• 分子式: C19H22ClFN4O
• 平均质量: 376.8555832
• 单一同位素质量: 376.14661724
• SMILES: c1(c(c(ccc1F)C)Cl)CN1CC(C(=O)NCc2ncccc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1c(F)ccc(c1Cl)C)NCc1ccccn1
• InChI: InChI=1S/C19H22ClFN4O/c1-13-5-6-16(21)15(18(13)20)11-25-9-8-23-17(12-25)19(26)24-10-14-4-2-3-7-22-14/h2-7,17,23H,8-12H2,1H3,(H,24,26)
• InChIKey: VKHOYOSHLUCWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 4-(2-chloro-6-fluoro-3-methylbenzyl)-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.342717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.059545316
• LogD (pH = 7.4): 1.7892747
• Log P: 2.333828
• 摩尔折射率: 99.9008 cm^3
• 极化性: 38.75451 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -1.83
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5