3,5-dichloro-4-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 501427
• 分子式: C15H19Cl2N5
• 平均质量: 340.25086
• 单一同位素质量: 339.10175099
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2c(Cl)cncc2Cl)CC1
• Canonical SMILES: Clc1cncc(c1CN1CCC(CC1)Cc1nncn1C)Cl
• InChI: InChI=1S/C15H19Cl2N5/c1-21-10-19-20-15(21)6-11-2-4-22(5-3-11)9-12-13(16)7-18-8-14(12)17/h7-8,10-11H,2-6,9H2,1H3
• InChIKey: RRSAPWGAWCSJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-4-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3,5-dichloro-4-({4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine
• 别名: 3,5-dichloro-4-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19310404
• LogD (pH = 7.4): 1.5057619
• Log P: 1.6311823
• 摩尔折射率: 90.9331 cm^3
• 极化性: 34.14696 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.99
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4