N-methyl-2-[methyl({[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})amino]propanamide

• ChemBase编号: 848821
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(c(nn1)CC1CCNCC1)c1ccccc1)CN(C(C(=O)NC)C)C
• Canonical SMILES: CNC(=O)C(N(Cc1nnc(n1c1ccccc1)CC1CCNCC1)C)C
• InChI: InChI=1S/C20H30N6O/c1-15(20(27)21-2)25(3)14-19-24-23-18(13-16-9-11-22-12-10-16)26(19)17-7-5-4-6-8-17/h4-8,15-16,22H,9-14H2,1-3H3,(H,21,27)
• InChIKey: UWAMZYBFPUTMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl({[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})amino]propanamide
• IUPAC传统名: N-methyl-2-[methyl({[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl})amino]propanamide
• 别名: N-methyl-2-(methyl{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 15.406848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8631897
• LogD (pH = 7.4): -2.1107442
• Log P: 0.669247
• 摩尔折射率: 118.8371 cm^3
• 极化性: 42.087418 Å^3
• 极化表面积: 75.08 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.33
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 7