1-({4-methyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

• ChemBase编号: 596242
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccncc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C21H30N6O/c1-25-19(16-26-12-4-2-3-5-13-26)23-24-20(25)17-8-14-27(15-9-17)21(28)18-6-10-22-11-7-18/h6-7,10-11,17H,2-5,8-9,12-16H2,1H3
• InChIKey: IORVQCSNDWOCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({4-methyl-5-[1-(pyridine-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-{[5-(1-isonicotinoylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9684839
• LogD (pH = 7.4): 0.61418676
• Log P: 0.9005851
• 摩尔折射率: 111.6902 cm^3
• 极化性: 41.72128 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.76
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4