4-(piperidin-1-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 508095
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nnc[nH]1)C1CCN(C(=O)CCCN2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]cnn1)CCCN1CCCCC1
• InChI: InChI=1S/C16H27N5O/c22-15(5-4-10-20-8-2-1-3-9-20)21-11-6-14(7-12-21)16-17-13-18-19-16/h13-14H,1-12H2,(H,17,18,19)
• InChIKey: RGQPNDFBSFJKDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(piperidin-1-yl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
• 别名: 1-[4-(1-piperidinyl)butanoyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 10.009115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3547363
• LogD (pH = 7.4): -1.9851062
• Log P: -0.40330437
• 摩尔折射率: 88.6926 cm^3
• 极化性: 33.327698 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.9
• LOG S: -2.2
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5