1-(1-{1-[2-(azepan-1-ylmethyl)-2-methylpropyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase编号: 538046
• 分子式: C21H39N5O
• 平均质量: 377.56726
• 单一同位素质量: 377.31546089
• SMILES: n1n(cc(n1)CC(O)C)C1CCN(CC(CN2CCCCCC2)(C)C)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)CC(CN1CCCCCC1)(C)C)O
• InChI: InChI=1S/C21H39N5O/c1-18(27)14-19-15-26(23-22-19)20-8-12-25(13-9-20)17-21(2,3)16-24-10-6-4-5-7-11-24/h15,18,20,27H,4-14,16-17H2,1-3H3
• InChIKey: AOJIKDPSJISXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[2-(azepan-1-ylmethyl)-2-methylpropyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC传统名: 1-(1-{1-[2-(azepan-1-ylmethyl)-2-methylpropyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 1-{1-[1-(3-azepan-1-yl-2,2-dimethylpropyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.265021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3991396
• LogD (pH = 7.4): -1.0730256
• Log P: 2.3599603
• 摩尔折射率: 122.5682 cm^3
• 极化性: 43.30587 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.97
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7