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

• ChemBase编号: 448552
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)CCn2cnnc2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CCn1cnnc1)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c23-17(12-15-4-2-1-3-5-15)16-6-10-22(11-7-16)18(24)8-9-21-13-19-20-14-21/h1-5,13-14,16-17,23H,6-12H2
• InChIKey: FMSPECMEKNVTBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32469192
• LogD (pH = 7.4): 0.32496402
• Log P: 0.3249675
• 摩尔折射率: 94.1054 cm^3
• 极化性: 35.300743 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.18
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6