1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 358681
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1(c(nnc1C1CCN(C(=O)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C17H29N5O/c1-14(23)22-11-7-15(8-12-22)17-19-18-16(20(17)2)13-21-9-5-3-4-6-10-21/h15H,3-13H2,1-2H3
• InChIKey: XWJXSKLZJDQCQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-{[5-(1-acetylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6021141
• LogD (pH = 7.4): -0.022278933
• Log P: 0.26408312
• 摩尔折射率: 93.1766 cm^3
• 极化性: 35.08453 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.78
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3