6-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 569084
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: n1c(C(=O)N)cncc1N1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1cncc(n1)C(=O)N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN4O2/c19-14-4-1-3-13(7-14)8-18(12-24)5-2-6-23(11-18)16-10-21-9-15(22-16)17(20)25/h1,3-4,7,9-10,24H,2,5-6,8,11-12H2,(H2,20,25)
• InChIKey: VWFLPLLHGVQENI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}pyrazine-2-carboxamide
• 别名: 6-[3-(3-chlorobenzyl)-3-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.190418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.971878
• LogD (pH = 7.4): 1.9718795
• Log P: 1.9718789
• 摩尔折射率: 97.4799 cm^3
• 极化性: 36.71757 Å^3
• 极化表面积: 92.34 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: 2.86
• LOG S: -4.27
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5