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

• ChemBase编号: 742211
• 分子式: C18H31N7O3
• 平均质量: 393.48384
• 单一同位素质量: 393.24883789
• SMILES: n1nn(cn1)CCC(=O)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C18H31N7O3/c1-28-12-7-19-18(27)15-3-2-8-24(13-15)16-4-9-23(10-5-16)17(26)6-11-25-14-20-21-22-25/h14-16H,2-13H2,1H3,(H,19,27)
• InChIKey: DRCXGFJWIHOVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[3-(1H-tetrazol-1-yl)propanoyl]-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): -5.0552864
• LogD (pH = 7.4): -3.7821743
• Log P: -1.6663005
• 摩尔折射率: 117.3756 cm^3
• 极化性: 39.965218 Å^3
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.74
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 8