4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)benzamide

• ChemBase编号: 820929
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: n1nc([nH]n1)CNC(=O)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C20H28N6O3/c1-28-18-12-14(20(27)21-13-19-22-24-25-23-19)6-7-17(18)29-16-8-10-26(11-9-16)15-4-2-3-5-15/h6-7,12,15-16H,2-5,8-11,13H2,1H3,(H,21,27)(H,22,23,24,25)
• InChIKey: DGLUDXGZLLRSBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1129766
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.86256486
• LogD (pH = 7.4): -0.83987373
• Log P: -0.8438525
• 摩尔折射率: 111.024 cm^3
• 极化性: 41.38425 Å^3
• 极化表面积: 105.26 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: 1.46
• LOG S: -3.37
• 极化表面积: 105.26 Å^2
• 可自由旋转的化学键: 7