1-({5-[1-(2-ethoxyethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

• ChemBase编号: 405389
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC1)CCOCC)C
• Canonical SMILES: CCOCCN1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H33N5O2/c1-3-25-12-11-22-8-4-5-15(13-22)18-20-19-17(21(18)2)14-23-9-6-16(24)7-10-23/h15-16,24H,3-14H2,1-2H3
• InChIKey: ZSEPGSAENKIEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(2-ethoxyethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(2-ethoxyethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(2-ethoxyethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• 极化性: 38.482586 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.17925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.234229
• LogD (pH = 7.4): -1.5508341
• Log P: -0.47394654
• 摩尔折射率: 101.5248 cm^3

Provided by Chembridge

• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -0.72