N-cyclopropyl-4-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperazine-2-carboxamide

• ChemBase编号: 636889
• 分子式: C15H19Cl2N3O2
• 平均质量: 344.23626
• 单一同位素质量: 343.08543222
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1c(Cl)ccc(c1Cl)O)NC1CC1
• InChI: InChI=1S/C15H19Cl2N3O2/c16-11-3-4-13(21)14(17)10(11)7-20-6-5-18-12(8-20)15(22)19-9-1-2-9/h3-4,9,12,18,21H,1-2,5-8H2,(H,19,22)
• InChIKey: JKCHYLMRGOSTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-(2,6-dichloro-3-hydroxybenzyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.2224407
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.29882878
• LogD (pH = 7.4): 1.104841
• Log P: 1.0286433
• 摩尔折射率: 86.7066 cm^3
• 极化性: 34.123936 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.5
• LOG S: -2.41
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4