7-methoxy-3-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase编号: 696313
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C20H28N6O2/c1-28-18-3-2-16-4-8-25(9-5-17(16)14-18)20(27)19-15-26(23-22-19)13-12-24-10-6-21-7-11-24/h2-3,14-15,21H,4-13H2,1H3
• InChIKey: CTGPESJAEIJOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC传统名: 7-methoxy-3-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1,2,4,5-tetrahydro-3-benzazepine
• 别名: 7-methoxy-3-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2,3,4,5-tetrahydro-1H-3-benzazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0644538
• LogD (pH = 7.4): -0.7420433
• Log P: 1.0821406
• 摩尔折射率: 119.7331 cm^3
• 极化性: 41.152943 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.35
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5