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

• ChemBase编号: 579219
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28N6O3/c27-20(15-26-19(21-22-23-26)14-24-10-12-28-13-11-24)25-8-6-18(7-9-25)29-16-17-4-2-1-3-5-17/h1-5,18H,6-16H2
• InChIKey: ALNGAUCFLDGCRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.062121987
• LogD (pH = 7.4): -0.047364913
• Log P: -0.04717349
• 摩尔折射率: 121.2671 cm^3
• 极化性: 41.62171 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.21
• LOG S: -0.55
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7