{[3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl](phenyl)methyl}(methyl)amine

• ChemBase编号: 316114
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(nc(nn1C1CCN(CC1)C)C1CCCC1)C(c1ccccc1)NC
• Canonical SMILES: CNC(c1nc(nn1C1CCN(CC1)C)C1CCCC1)c1ccccc1
• InChI: InChI=1S/C21H31N5/c1-22-19(16-8-4-3-5-9-16)21-23-20(17-10-6-7-11-17)24-26(21)18-12-14-25(2)15-13-18/h3-5,8-9,17-19,22H,6-7,10-15H2,1-2H3
• InChIKey: OAAPIVSNTWUHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl](phenyl)methyl}(methyl)amine
• IUPAC传统名: {[5-cyclopentyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl](phenyl)methyl}(methyl)amine
• 别名: 1-[3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-N-methyl-1-phenylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1647818
• LogD (pH = 7.4): 1.9799106
• Log P: 3.3659585
• 摩尔折射率: 117.7451 cm^3
• 极化性: 41.231316 Å^3
• 极化表面积: 45.98 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: 3.38
• LOG S: -3.66
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5