N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 485074
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: N1(C(=O)Nc2cc(n3nnnc3)cc(c2)OC)CC(N2C(C)CCCC2)C1
• Canonical SMILES: COc1cc(NC(=O)N2CC(C2)N2CCCCC2C)cc(c1)n1cnnn1
• InChI: InChI=1S/C18H25N7O2/c1-13-5-3-4-6-24(13)16-10-23(11-16)18(26)20-14-7-15(9-17(8-14)27-2)25-12-19-21-22-25/h7-9,12-13,16H,3-6,10-11H2,1-2H3,(H,20,26)
• InChIKey: NXNYQLBTEYBAMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.79407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0912423
• LogD (pH = 7.4): 0.6731861
• Log P: 1.3783437
• 摩尔折射率: 105.0703 cm^3
• 极化性: 39.01553 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.2
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 4