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

• ChemBase编号: 556480
• 分子式: C18H35N5
• 平均质量: 321.504
• 单一同位素质量: 321.28924615
• SMILES: n1n(cc(n1)CNC)C1CCN(CC1)CCC(CC(C)(C)C)C
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)CCC(CC(C)(C)C)C
• InChI: InChI=1S/C18H35N5/c1-15(12-18(2,3)4)6-9-22-10-7-17(8-11-22)23-14-16(13-19-5)20-21-23/h14-15,17,19H,6-13H2,1-5H3
• InChIKey: UZGMCECIHFBZTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.053396
• LogD (pH = 7.4): -0.040935006
• Log P: 2.7739785
• 摩尔折射率: 108.1432 cm^3
• 极化性: 37.97318 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.73
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 13