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

• ChemBase编号: 450639
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)(N1CC(N2CCC(CC2)CO)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C19H26N6O2/c26-13-14-7-10-24(11-8-14)15-4-3-9-25(12-15)19(27)17-6-2-1-5-16(17)18-20-22-23-21-18/h1-2,5-6,14-15,26H,3-4,7-13H2,(H,20,21,22,23)
• InChIKey: SNVSARQRXWNYHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.118108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2138674
• LogD (pH = 7.4): -1.1662114
• Log P: -1.201345
• 摩尔折射率: 116.0646 cm^3
• 极化性: 39.459232 Å^3
• 极化表面积: 98.24 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: 2
• Log P: -0.38
• LOG S: -2.89
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4