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

• ChemBase编号: 697220
• 分子式: C17H32N6
• 平均质量: 320.47618
• 单一同位素质量: 320.26884505
• SMILES: n1(c(nnc1C1CCN(CC1)CCN)CN1CCCCCC1)C
• Canonical SMILES: NCCN1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C17H32N6/c1-21-16(14-23-9-4-2-3-5-10-23)19-20-17(21)15-6-11-22(12-7-15)13-8-18/h15H,2-14,18H2,1H3
• InChIKey: YRPIABVLARBONR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.526411
• LogD (pH = 7.4): -2.0906372
• Log P: 0.24020496
• 摩尔折射率: 96.8552 cm^3
• 极化性: 36.84854 Å^3
• 极化表面积: 63.21 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.7
• 极化表面积: 63.21 Å^2
• 可自由旋转的化学键: 5