methyl({1-[(1-pentylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine

• ChemBase编号: 855068
• 分子式: C15H29N5
• 平均质量: 279.42426
• 单一同位素质量: 279.24229595
• SMILES: n1nc(cn1CC1CCN(CC1)CCCCC)CNC
• Canonical SMILES: CCCCCN1CCC(CC1)Cn1nnc(c1)CNC
• InChI: InChI=1S/C15H29N5/c1-3-4-5-8-19-9-6-14(7-10-19)12-20-13-15(11-16-2)17-18-20/h13-14,16H,3-12H2,1-2H3
• InChIKey: OKADBNYYLZUJMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(1-pentylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)amine
• IUPAC传统名: methyl({1-[(1-pentylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methyl)amine
• 别名: N-methyl-1-{1-[(1-pentylpiperidin-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): -3.974307
• LogD (pH = 7.4): -1.1426128
• Log P: 1.9159253
• 摩尔折射率: 94.7879 cm^3
• 极化性: 32.441814 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: 1.63
• LOG S: -1.62
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 10