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

• ChemBase编号: 536130
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: n1nc(cn1CC1CCN(CC2CC=CCC2)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C17H29N5/c1-18-11-17-14-22(20-19-17)13-16-7-9-21(10-8-16)12-15-5-3-2-4-6-15/h2-3,14-16,18H,4-13H2,1H3
• InChIKey: KTVZLVPFXDZMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• 别名: 1-(1-{[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]methyl}-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): -4.036403
• LogD (pH = 7.4): -1.5890995
• Log P: 1.8998193
• 摩尔折射率: 103.1749 cm^3
• 极化性: 35.157497 Å^3
• 极化表面积: 45.98 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: 1.51
• LOG S: -1.7
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6