1-[(2-methoxyphenyl)methyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 558627
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(c(nn1)C1CCN(Cc2c(OC)cccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C19H25N7O/c1-24-18(12-26-14-20-13-21-26)22-23-19(24)15-7-9-25(10-8-15)11-16-5-3-4-6-17(16)27-2/h3-6,13-15H,7-12H2,1-2H3
• InChIKey: XIEOZNJZXSRVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-methoxybenzyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8881949
• LogD (pH = 7.4): -0.116060086
• Log P: 0.8334726
• 摩尔折射率: 117.3856 cm^3
• 极化性: 39.19264 Å^3
• 极化表面积: 73.89 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: 6
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.43
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 6