4-{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-1,4-oxazepane

• ChemBase编号: 745323
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(c(nn1)CC1CCNCC1)c1ccccc1)CN1CCCOCC1
• Canonical SMILES: N1CCC(CC1)Cc1nnc(n1c1ccccc1)CN1CCCOCC1
• InChI: InChI=1S/C20H29N5O/c1-2-5-18(6-3-1)25-19(15-17-7-9-21-10-8-17)22-23-20(25)16-24-11-4-13-26-14-12-24/h1-3,5-6,17,21H,4,7-16H2
• InChIKey: UQOXMVZFEVZBQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1509664
• LogD (pH = 7.4): -1.7704034
• Log P: 1.0472252
• 摩尔折射率: 115.4796 cm^3
• 极化性: 40.847237 Å^3
• 极化表面积: 55.21 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: 1
• Log P: 0.9
• LOG S: -1.55
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5