ethyl 4-{2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 795131
• 分子式: C20H27N7O3
• 平均质量: 413.47348
• 单一同位素质量: 413.21753776
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H27N7O3/c1-2-30-20(29)26-11-9-25(10-12-26)19(28)15-27-18(21-22-23-27)14-24-8-7-16-5-3-4-6-17(16)13-24/h3-6H,2,7-15H2,1H3
• InChIKey: CSXXCPNTDTXXRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]acetyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.062211122
• LogD (pH = 7.4): 0.29307157
• Log P: 0.30014238
• 摩尔折射率: 123.7202 cm^3
• 极化性: 42.08678 Å^3
• 极化表面积: 96.69 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: 2.22
• LOG S: -2.21
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4