4-(1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyridine

• ChemBase编号: 844096
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CCC(CC1)c1ccncc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H25N5O/c1-27-21-3-2-17(12-20(21)14-26-16-23-15-24-26)13-25-10-6-19(7-11-25)18-4-8-22-9-5-18/h2-5,8-9,12,15-16,19H,6-7,10-11,13-14H2,1H3
• InChIKey: GEXWZODXXCJSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)pyridine
• 别名: 4-{1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8325962
• LogD (pH = 7.4): 1.0071573
• Log P: 2.2763016
• 摩尔折射率: 118.3827 cm^3
• 极化性: 40.58591 Å^3
• 极化表面积: 56.07 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: 1.16
• LOG S: -0.53
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6