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

• ChemBase编号: 465552
• 分子式: C19H35N5O2
• 平均质量: 365.5135
• 单一同位素质量: 365.27907539
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC1)CCOCCC)C
• Canonical SMILES: CCCOCCN1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C19H35N5O2/c1-3-12-26-13-11-23-8-4-5-16(14-23)19-21-20-18(22(19)2)15-24-9-6-17(25)7-10-24/h16-17,25H,3-15H2,1-2H3
• InChIKey: GRQYPPPPICFTEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.27
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 0.49

JChem

• 摩尔折射率: 106.0488 cm^3
• 极化性: 40.321365 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8
• 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): -3.6612806
• LogD (pH = 7.4): -0.9718626
• Log P: 0.048575867