2-({4-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 426905
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ncccc1)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1nnn(c1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H27N5O/c1-29-23-14-18-6-4-5-17(18)13-21(23)22-16-28(26-25-22)20-8-11-27(12-9-20)15-19-7-2-3-10-24-19/h2-3,7,10,13-14,16,20H,4-6,8-9,11-12,15H2,1H3
• InChIKey: YJBNBPSNRPRKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 2-({4-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.468905
• LogD (pH = 7.4): 3.1291914
• Log P: 3.5183988
• 摩尔折射率: 124.8116 cm^3
• 极化性: 44.85047 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.03
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5