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

• ChemBase编号: 661610
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)CCn2cnnc2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCn1cnnc1
• InChI: InChI=1S/C18H24N4O2/c1-15-4-6-17(7-5-15)24-12-16-3-2-9-22(11-16)18(23)8-10-21-13-19-20-14-21/h4-7,13-14,16H,2-3,8-12H2,1H3
• InChIKey: ANBJHUZSSWQMFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1409202
• LogD (pH = 7.4): 1.1411923
• Log P: 1.1411959
• 摩尔折射率: 94.2699 cm^3
• 极化性: 35.35773 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.95
• LOG S: -3.26
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6