1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 458541
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CCCn2ncnc2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCCn1cncn1)CCc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c25-15-20(11-9-18-6-2-1-3-7-18)10-5-12-23(14-20)19(26)8-4-13-24-17-21-16-22-24/h1-3,6-7,16-17,25H,4-5,8-15H2
• InChIKey: ATVCURDGAGLAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: {3-(2-phenylethyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.069901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6939174
• LogD (pH = 7.4): 1.6941599
• Log P: 1.694163
• 摩尔折射率: 113.3735 cm^3
• 极化性: 38.972115 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.58
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8