3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 445465
• 分子式: C21H31N7O3
• 平均质量: 429.51594
• 单一同位素质量: 429.24883789
• SMILES: c1(n(nnn1)CCC(=O)N1CCN(CC1)CCOc1ccccc1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H31N7O3/c29-21(6-7-28-20(22-23-24-28)18-26-12-15-30-16-13-26)27-10-8-25(9-11-27)14-17-31-19-4-2-1-3-5-19/h1-5H,6-18H2
• InChIKey: WXWGFGLWHXQQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• 别名: 4-[(1-{3-oxo-3-[4-(2-phenoxyethyl)-1-piperazinyl]propyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.3141253
• LogD (pH = 7.4): -0.09045624
• Log P: -0.004650779
• 摩尔折射率: 129.4807 cm^3
• 极化性: 44.976025 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.39
• LOG S: 0.84
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 9