2-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 770601
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: C(=O)(c1c(cc(n2nnnc2)cc1)O)N1CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(cc1O)n1cnnn1
• InChI: InChI=1S/C19H26N6O3/c26-12-14-5-8-23(9-6-14)16-2-1-7-24(11-16)19(28)17-4-3-15(10-18(17)27)25-13-20-21-22-25/h3-4,10,13-14,16,26-27H,1-2,5-9,11-12H2
• InChIKey: BIFXBEWTXLEGLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.790577
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.9139581
• LogD (pH = 7.4): -0.2678057
• Log P: 0.020787928
• 摩尔折射率: 107.6182 cm^3
• 极化性: 40.080116 Å^3
• 极化表面积: 107.61 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: 7
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.42
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4