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

• ChemBase编号: 344122
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)CCn2ncnc2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C17H23N5O2/c1-24-16-6-4-14(5-7-16)20-15-3-2-9-21(11-15)17(23)8-10-22-13-18-12-19-22/h4-7,12-13,15,20H,2-3,8-11H2,1H3
• InChIKey: SOCHTLRYZICYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: N-(4-methoxyphenyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2904101
• LogD (pH = 7.4): 0.6453057
• Log P: 0.65238404
• 摩尔折射率: 104.4923 cm^3
• 极化性: 34.735485 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.9
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5