1-[(2-propylpyrimidin-5-yl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 566809
• 分子式: C21H26N8O
• 平均质量: 406.48414
• 单一同位素质量: 406.22295749
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3cnc(nc3)CCC)CCCC2)cc1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H26N8O/c1-2-5-20-22-12-16(13-23-20)14-28-11-4-3-6-19(28)21(30)25-17-7-9-18(10-8-17)29-15-24-26-27-29/h7-10,12-13,15,19H,2-6,11,14H2,1H3,(H,25,30)
• InChIKey: NGOQWCXOHQLTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-propylpyrimidin-5-yl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(2-propylpyrimidin-5-yl)methyl]-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[(2-propyl-5-pyrimidinyl)methyl]-N-[4-(1H-tetrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.154329
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.507001
• LogD (pH = 7.4): 2.4590023
• Log P: 2.5055404
• 摩尔折射率: 118.3014 cm^3
• 极化性: 43.79478 Å^3
• 极化表面积: 101.72 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: 8
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.86
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 5