4-{4-[(2-phenylazetidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-N-(propan-2-yl)piperidine-1-carboxamide

• ChemBase编号: 622113
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1n(cc(n1)CN1C(CC1)c1ccccc1)C1CCN(C(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)N1CCC(CC1)n1nnc(c1)CN1CCC1c1ccccc1)C
• InChI: InChI=1S/C21H30N6O/c1-16(2)22-21(28)25-11-8-19(9-12-25)27-15-18(23-24-27)14-26-13-10-20(26)17-6-4-3-5-7-17/h3-7,15-16,19-20H,8-14H2,1-2H3,(H,22,28)
• InChIKey: MFOUMSCOGXYDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-phenylazetidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-N-(propan-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-isopropyl-4-{4-[(2-phenylazetidin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidine-1-carboxamide
• 别名: N-isopropyl-4-{4-[(2-phenylazetidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.917643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62407815
• LogD (pH = 7.4): 1.5852278
• Log P: 1.6329876
• 摩尔折射率: 120.9812 cm^3
• 极化性: 42.201084 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.08
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5