1-(4-methylpiperidin-1-yl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 422212
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C14H24N6O2/c1-12-2-4-19(5-3-12)14(21)11-20-13(15-16-17-20)10-18-6-8-22-9-7-18/h12H,2-11H2,1H3
• InChIKey: NIQKXYXRSUWXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperidin-1-yl)-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-(4-methylpiperidin-1-yl)-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-({1-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-1H-tetrazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.61039597
• LogD (pH = 7.4): -0.5956389
• Log P: -0.5954475
• 摩尔折射率: 94.8696 cm^3
• 极化性: 31.364838 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.13
• LOG S: 0.64
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4