2-(1-{[1-(1-propylpiperidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 717521
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: n1nc(cn1CC1CN(C2CCN(CC2)CCC)CCC1)CCO
• Canonical SMILES: CCCN1CCC(CC1)N1CCCC(C1)Cn1nnc(c1)CCO
• InChI: InChI=1S/C18H33N5O/c1-2-8-21-10-5-18(6-11-21)22-9-3-4-16(13-22)14-23-15-17(7-12-24)19-20-23/h15-16,18,24H,2-14H2,1H3
• InChIKey: PDNAYQGOEUHVAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(1-propylpiperidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(1-propylpiperidin-4-yl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-{1-[(1'-propyl-1,4'-bipiperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.524851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.627732
• LogD (pH = 7.4): -2.2536922
• Log P: 1.006465
• 摩尔折射率: 109.2055 cm^3
• 极化性: 37.780895 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.12
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7