3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide

• ChemBase编号: 494056
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: n1nc([nH]n1)CNC(=O)c1cc(OC2CCN(Cc3ccncc3)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1ccncc1)NCc1nnn[nH]1
• InChI: InChI=1S/C20H23N7O2/c28-20(22-13-19-23-25-26-24-19)16-2-1-3-18(12-16)29-17-6-10-27(11-7-17)14-15-4-8-21-9-5-15/h1-5,8-9,12,17H,6-7,10-11,13-14H2,(H,22,28)(H,23,24,25,26)
• InChIKey: KGJVQCUPFDILSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• IUPAC传统名: 3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide
• 别名: 3-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}-N-(1H-tetrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 4.2007666
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5487947
• LogD (pH = 7.4): -1.416325
• Log P: -1.5305468
• 摩尔折射率: 110.6033 cm^3
• 极化性: 40.898926 Å^3
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.17
• LOG S: -1.93
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 7