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

• ChemBase编号: 451163
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CCn2ncnc2)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C20H28N4O2/c25-15-20(10-4-8-18-6-2-1-3-7-18)11-5-12-23(14-20)19(26)9-13-24-17-21-16-22-24/h1-3,6-7,16-17,25H,4-5,8-15H2
• InChIKey: JJYIUFZKYHLNOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8498273
• LogD (pH = 7.4): 1.8500674
• Log P: 1.8500704
• 摩尔折射率: 113.2195 cm^3
• 极化性: 38.972134 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: 1.77
• LOG S: -3.58
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 8