methyl(piperidin-3-ylmethyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 677926
• 分子式: C13H25N5
• 平均质量: 251.3711
• 单一同位素质量: 251.21099583
• SMILES: c1(n(cnn1)C(C)C)CN(CC1CNCCC1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)CC1CCCNC1
• InChI: InChI=1S/C13H25N5/c1-11(2)18-10-15-16-13(18)9-17(3)8-12-5-4-6-14-7-12/h10-12,14H,4-9H2,1-3H3
• InChIKey: FDQZWRMGOIXBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(piperidin-3-ylmethyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)(piperidin-3-ylmethyl)amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-(3-piperidinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6608484
• LogD (pH = 7.4): -2.7775872
• Log P: 0.05186206
• 摩尔折射率: 76.0384 cm^3
• 极化性: 28.760637 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: 0.69
• LOG S: -0.61
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5