1-(2-methoxyethyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 605281
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1(c(nnc1C1CCN(CC1)CCOC)Cn1c(ncc1)C)C
• Canonical SMILES: COCCN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C16H26N6O/c1-13-17-6-9-22(13)12-15-18-19-16(20(15)2)14-4-7-21(8-5-14)10-11-23-3/h6,9,14H,4-5,7-8,10-12H2,1-3H3
• InChIKey: SVVHQEJEEVHZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(2-methoxyethyl)-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(2-methoxyethyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.1353245
• LogD (pH = 7.4): -1.5948164
• Log P: -0.29337442
• 摩尔折射率: 91.568 cm^3
• 极化性: 34.11505 Å^3
• 极化表面积: 61.0 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: 0
• Log P: -0.23
• LOG S: -1.63
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 6