[1-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 339046
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1nc(cn1CC1CCN(C/C(=C/c2ccccc2)/C)CC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C19H27N5/c1-16(11-17-5-3-2-4-6-17)13-23-9-7-18(8-10-23)14-24-15-19(12-20)21-22-24/h2-6,11,15,18H,7-10,12-14,20H2,1H3/b16-11+
• InChIKey: MNKUXLLHRGDPMG-LFIBNONCSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}methyl)-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): -3.394228
• LogD (pH = 7.4): -0.081592344
• Log P: 2.2926273
• 摩尔折射率: 110.7519 cm^3
• 极化性: 38.204998 Å^3
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.16
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 6