2-(1-{[1-(5-methylhexan-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 638662
• 分子式: C18H35N5
• 平均质量: 321.504
• 单一同位素质量: 321.28924615
• SMILES: c1(nnn(c1)CC1CCN(CC1)C(CCC(C)C)C)C(N)(C)C
• Canonical SMILES: CC(CCC(N1CCC(CC1)Cn1nnc(c1)C(N)(C)C)C)C
• InChI: InChI=1S/C18H35N5/c1-14(2)6-7-15(3)22-10-8-16(9-11-22)12-23-13-17(20-21-23)18(4,5)19/h13-16H,6-12,19H2,1-5H3
• InChIKey: GLLBJGWFLLFJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(5-methylhexan-2-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{[1-(5-methylhexan-2-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-(1-{[1-(1,4-dimethylpentyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0882115
• LogD (pH = 7.4): -0.7215646
• Log P: 3.1884692
• 摩尔折射率: 108.1879 cm^3
• 极化性: 37.972782 Å^3
• 极化表面积: 59.97 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.78
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 13