N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 707509
• 分子式: C12H22N6O
• 平均质量: 266.34268
• 单一同位素质量: 266.18550935
• SMILES: n1c([nH]nc1CNC(=O)CCCN1CCCCC1)N
• Canonical SMILES: O=C(NCc1n[nH]c(n1)N)CCCN1CCCCC1
• InChI: InChI=1S/C12H22N6O/c13-12-15-10(16-17-12)9-14-11(19)5-4-8-18-6-2-1-3-7-18/h1-9H2,(H,14,19)(H3,13,15,16,17)
• InChIKey: IQQZDLZOCMCBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 8.337868
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.315015
• LogD (pH = 7.4): -1.9292564
• Log P: -1.0879381
• 摩尔折射率: 75.5465 cm^3
• 极化性: 27.838144 Å^3
• 极化表面积: 99.93 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: 3
• Log P: -0.49
• LOG S: -2.04
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6