N-[(1-propylcyclobutyl)methyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine

• ChemBase编号: 508688
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(N1CCC(NCC2(CCC2)CCC)CC1)c1nccnc1
• Canonical SMILES: CCCC1(CCC1)CNC1CCN(CC1)C(=O)c1nccnc1
• InChI: InChI=1S/C18H28N4O/c1-2-6-18(7-3-8-18)14-21-15-4-11-22(12-5-15)17(23)16-13-19-9-10-20-16/h9-10,13,15,21H,2-8,11-12,14H2,1H3
• InChIKey: DKCARQGWZMGVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-propylcyclobutyl)methyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[(1-propylcyclobutyl)methyl]-1-(pyrazine-2-carbonyl)piperidin-4-amine
• 别名: N-[(1-propylcyclobutyl)methyl]-1-(pyrazin-2-ylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8788826
• LogD (pH = 7.4): -1.5865619
• Log P: 1.357786
• 摩尔折射率: 90.5435 cm^3
• 极化性: 35.384434 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.03
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6