4-({1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 670895
• 分子式: C15H28N6O
• 平均质量: 308.42242
• 单一同位素质量: 308.23245955
• SMILES: n1nn(c(n1)C)CCCN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: Cc1nnnn1CCCN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C15H28N6O/c1-14-16-17-18-21(14)8-4-7-20-6-3-2-5-15(20)13-19-9-11-22-12-10-19/h15H,2-13H2,1H3
• InChIKey: YGIHRJZENQPVHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1583045
• LogD (pH = 7.4): -1.8222787
• Log P: 0.26465797
• 摩尔折射率: 99.7656 cm^3
• 极化性: 33.31537 Å^3
• 极化表面积: 59.31 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: 6
• 质子供体: 0
• Log P: 0.12
• LOG S: -1.85
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6