1-(pyridin-4-ylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 637167
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(Cc3ccncc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccncc1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H21N7O/c27-19(22-17-4-1-5-18(11-17)26-14-21-23-24-26)16-3-2-10-25(13-16)12-15-6-8-20-9-7-15/h1,4-9,11,14,16H,2-3,10,12-13H2,(H,22,27)
• InChIKey: VEFHSGJTMKBPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-ylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(pyridin-4-ylmethyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(4-pyridinylmethyl)-N-[3-(1H-tetrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.728075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5271509
• LogD (pH = 7.4): 0.2148948
• Log P: 1.3977145
• 摩尔折射率: 105.8839 cm^3
• 极化性: 39.236126 Å^3
• 极化表面积: 88.83 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: 7
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.07
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5