2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 528165
• 分子式: C21H37N7O2
• 平均质量: 419.56418
• 单一同位素质量: 419.30087346
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C21H37N7O2/c1-18(26-12-14-30-15-13-26)19-6-10-27(11-7-19)21(29)17-28-20(22-23-24-28)16-25-8-4-2-3-5-9-25/h18-19H,2-17H2,1H3
• InChIKey: JHBUYDNUXXMFFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.3397965
• LogD (pH = 7.4): -0.4300724
• Log P: 0.466084
• 摩尔折射率: 129.6099 cm^3
• 极化性: 45.013206 Å^3
• 极化表面积: 79.62 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: 8
• 质子供体: 0
• Log P: 1.22
• LOG S: 0.59
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6