N-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}pyridin-2-amine

• ChemBase编号: 558529
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c2cc(C(=O)N3CCC(Nc4ncccc4)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C19H20N6O/c26-19(15-4-3-5-17(12-15)25-13-21-22-14-25)24-10-7-16(8-11-24)23-18-6-1-2-9-20-18/h1-6,9,12-14,16H,7-8,10-11H2,(H,20,23)
• InChIKey: QUCVMLDXAOHFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}pyridin-2-amine
• IUPAC传统名: N-{1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}pyridin-2-amine
• 别名: N-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-4-piperidinyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25550422
• LogD (pH = 7.4): 0.67092156
• Log P: 0.73339677
• 摩尔折射率: 112.9658 cm^3
• 极化性: 37.68025 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.67
• LOG S: -2.31
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4