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

• ChemBase编号: 452878
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)CCc2n(cnn2)C)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)CCc1nncn1C
• InChI: InChI=1S/C18H24N4O2/c1-21-13-19-20-17(21)9-10-18(23)22-11-4-3-8-16(22)14-6-5-7-15(12-14)24-2/h5-7,12-13,16H,3-4,8-11H2,1-2H3
• InChIKey: QJQMDBMSRRZPRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)piperidin-1-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)piperidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: 2-(3-methoxyphenyl)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1830982
• LogD (pH = 7.4): 1.1832701
• Log P: 1.1832722
• 摩尔折射率: 93.9633 cm^3
• 极化性: 35.349487 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.05
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5