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

• ChemBase编号: 735953
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1(nnnc1)c1ccc(NC(=O)N2CCC(CC2)OCc2cnccc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H21N7O2/c27-19(22-16-3-5-17(6-4-16)26-14-21-23-24-26)25-10-7-18(8-11-25)28-13-15-2-1-9-20-12-15/h1-6,9,12,14,18H,7-8,10-11,13H2,(H,22,27)
• InChIKey: BAYZDDPRYNCLCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.386804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7700247
• LogD (pH = 7.4): 0.8293485
• Log P: 0.8301739
• 摩尔折射率: 107.2572 cm^3
• 极化性: 39.55203 Å^3
• 极化表面积: 98.06 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: 0.52
• LOG S: -1.11
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5