{[1-({1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}(methyl)amine

• ChemBase编号: 346578
• 分子式: C19H36N6
• 平均质量: 348.52934
• 单一同位素质量: 348.30014518
• SMILES: n1nc(cn1CC1CCN(CC(CN2CCCC2)(C)C)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C19H36N6/c1-19(2,15-23-8-4-5-9-23)16-24-10-6-17(7-11-24)13-25-14-18(12-20-3)21-22-25/h14,17,20H,4-13,15-16H2,1-3H3
• InChIKey: MAZJDPVWTNFVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-({1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methyl}(methyl)amine
• IUPAC传统名: {[1-({1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methyl}(methyl)amine
• 别名: 1-(1-{[1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.694718
• LogD (pH = 7.4): -2.4481647
• Log P: 1.6035345
• 摩尔折射率: 115.4981 cm^3
• 极化性: 40.609413 Å^3
• 极化表面积: 49.22 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.42
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 11