1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 784318
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C17H21ClN4O2/c1-21-10-19-20-17(21)6-12-2-4-22(5-3-12)9-13-7-15-16(8-14(13)18)24-11-23-15/h7-8,10,12H,2-6,9,11H2,1H3
• InChIKey: JAALQBHAQYCCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13332175
• LogD (pH = 7.4): 1.5085877
• Log P: 1.8680435
• 摩尔折射率: 94.0521 cm^3
• 极化性: 35.592617 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.32
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4