4-(2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethyl)morpholine

• ChemBase编号: 538775
• 分子式: C15H27N5OS
• 平均质量: 325.47278
• 单一同位素质量: 325.19363151
• SMILES: n1(c(nnc1SCCN1CCOCC1)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCCN2CCOCC2)nnc1CC1CCNCC1
• InChI: InChI=1S/C15H27N5OS/c1-19-14(12-13-2-4-16-5-3-13)17-18-15(19)22-11-8-20-6-9-21-10-7-20/h13,16H,2-12H2,1H3
• InChIKey: JTEFBDYFHZRNLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6257296
• LogD (pH = 7.4): -2.4150877
• Log P: 0.3861701
• 摩尔折射率: 93.1021 cm^3
• 极化性: 35.408474 Å^3
• 极化表面积: 55.21 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: 1
• Log P: 0.07
• LOG S: -0.63
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6