4-{[5-(1-benzylpiperidin-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}morpholine

• ChemBase编号: 855165
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2ccccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C20H29N5O/c1-23-19(16-24-10-12-26-13-11-24)21-22-20(23)18-8-5-9-25(15-18)14-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3
• InChIKey: VPXISIUKUXTSJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8817214
• LogD (pH = 7.4): -0.23476288
• Log P: 1.4041342
• 摩尔折射率: 105.6955 cm^3
• 极化性: 40.080616 Å^3
• 极化表面积: 46.42 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: 1.7
• LOG S: -2.24
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5