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

• ChemBase编号: 771006
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C20H29N7O2/c28-20(17-27-19(21-22-23-27)16-25-8-4-5-9-25)26-12-10-24(11-13-26)14-15-29-18-6-2-1-3-7-18/h1-3,6-7H,4-5,8-17H2
• InChIKey: LYISJYSFYZYMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 1-(2-phenoxyethyl)-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7047939
• LogD (pH = 7.4): 0.27323464
• Log P: 0.3826344
• 摩尔折射率: 123.2478 cm^3
• 极化性: 42.425 Å^3
• 极化表面积: 79.62 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: 8
• 质子供体: 0
• Log P: 2.03
• LOG S: 0.27
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8