[(1-{1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine

• ChemBase编号: 719697
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: n1n(cc(n1)CNC)C1CCN(C/C=C(/CCC=C(C)C)\C)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C19H33N5/c1-16(2)6-5-7-17(3)8-11-23-12-9-19(10-13-23)24-15-18(14-20-4)21-22-24/h6,8,15,19-20H,5,7,9-14H2,1-4H3/b17-8+
• InChIKey: NFJPEVMJHMDCPD-CAOOACKPSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• 别名: 1-(1-{1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7787619
• LogD (pH = 7.4): 0.64437366
• Log P: 2.7078173
• 摩尔折射率: 114.4161 cm^3
• 极化性: 39.342266 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: 2.46
• LOG S: -2.71
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 12