{1-[1-(1,2-dihydroacenaphthylen-5-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase编号: 429153
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1n(cc(n1)CO)C1CCN(Cc2c3c4c(cc2)CCc4ccc3)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)Cc1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C21H24N4O/c26-14-18-13-25(23-22-18)19-8-10-24(11-9-19)12-17-7-6-16-5-4-15-2-1-3-20(17)21(15)16/h1-3,6-7,13,19,26H,4-5,8-12,14H2
• InChIKey: ZZGJRIJKBKHZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(1,2-dihydroacenaphthylen-5-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[1-(1,2-dihydroacenaphthylen-5-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanol
• 别名: {1-[1-(1,2-dihydro-5-acenaphthylenylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.902036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6385934
• LogD (pH = 7.4): 0.8684453
• Log P: 2.638225
• 摩尔折射率: 114.4062 cm^3
• 极化性: 40.393055 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.47
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4