4-(1-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 789968
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC(C(N3CCOCC3)C)CC2)cccc1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H26N6O2/c1-14(24-10-12-27-13-11-24)15-6-8-25(9-7-15)19(26)17-5-3-2-4-16(17)18-20-22-23-21-18/h2-5,14-15H,6-13H2,1H3,(H,20,21,22,23)
• InChIKey: KJYRDEOYNQTLGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-(1-{1-[2-(1H-tetrazol-5-yl)benzoyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• Acid pKa: 4.133257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78778505
• LogD (pH = 7.4): -0.68316984
• Log P: -0.7726787
• 摩尔折射率: 116.0544 cm^3
• 极化性: 39.5307 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.1
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4