1-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(benzyloxy)ethan-1-one

• ChemBase编号: 618409
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1n(cc(n1)CN)C1CCN(C(=O)COCc2ccccc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)C(=O)COCc1ccccc1
• InChI: InChI=1S/C17H23N5O2/c18-10-15-11-22(20-19-15)16-6-8-21(9-7-16)17(23)13-24-12-14-4-2-1-3-5-14/h1-5,11,16H,6-10,12-13,18H2
• InChIKey: NZQUTFGBHAOXKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(benzyloxy)ethan-1-one
• IUPAC传统名: 1-{4-[4-(aminomethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(benzyloxy)ethanone
• 别名: 1-(1-{1-[(benzyloxy)acetyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• Acid pKa: 19.806803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5323985
• LogD (pH = 7.4): -0.8668011
• Log P: 0.031522397
• 摩尔折射率: 102.0579 cm^3
• 极化性: 35.128094 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.35
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6