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

• ChemBase编号: 409047
• 分子式: C20H29N7O3
• 平均质量: 415.48936
• 单一同位素质量: 415.23318782
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H29N7O3/c28-20(17-27-19(21-22-23-27)16-25-10-13-29-14-11-25)26-8-6-24(7-9-26)12-15-30-18-4-2-1-3-5-18/h1-5H,6-17H2
• InChIKey: DYIJWJYUYTUUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
• 别名: 4-[(1-{2-oxo-2-[4-(2-phenoxyethyl)-1-piperazinyl]ethyl}-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): -1.4479655
• LogD (pH = 7.4): -0.31514642
• Log P: -0.24166352
• 摩尔折射率: 124.7813 cm^3
• 极化性: 43.14085 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.31
• LOG S: 1.19
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8