(2-{4-[4-(azepan-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}propyl)dimethylamine

• ChemBase编号: 601555
• 分子式: C19H36N6
• 平均质量: 348.52934
• 单一同位素质量: 348.30014518
• SMILES: n1n(cc(n1)CN1CCCCCC1)C1CCN(C(CN(C)C)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)CN1CCCCCC1)CN(C)C
• InChI: InChI=1S/C19H36N6/c1-17(14-22(2)3)24-12-8-19(9-13-24)25-16-18(20-21-25)15-23-10-6-4-5-7-11-23/h16-17,19H,4-15H2,1-3H3
• InChIKey: ZXPWCWHIXPBMIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[4-(azepan-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}propyl)dimethylamine
• IUPAC传统名: (2-{4-[4-(azepan-1-ylmethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}propyl)dimethylamine
• 别名: (2-{4-[4-(azepan-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 摩尔折射率: 115.9709 cm^3
• 极化性: 40.609253 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0400395
• LogD (pH = 7.4): -0.838874
• Log P: 1.8000592

Provided by Chembridge

• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.27