N-(2-methoxyethyl)-1-{1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 606499
• 分子式: C17H29N7O3
• 平均质量: 379.45726
• 单一同位素质量: 379.23318782
• SMILES: n1(nnnc1)CC(=O)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C17H29N7O3/c1-27-10-6-18-17(26)14-3-2-7-23(11-14)15-4-8-22(9-5-15)16(25)12-24-13-19-20-21-24/h13-15H,2-12H2,1H3,(H,18,26)
• InChIKey: YINQCHWFAZLJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-(1H-tetrazol-1-ylacetyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.655609
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.2922993
• LogD (pH = 7.4): -4.0191865
• Log P: -1.9033133
• 摩尔折射率: 112.6762 cm^3
• 极化性: 38.13573 Å^3
• 极化表面积: 105.48 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: 1
• Log P: -0.92
• LOG S: -2.49
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 7