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

• ChemBase编号: 478182
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(c(nnc1C1CCN(CC2CC2)CC1)CN1CCC(CC1)O)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)CC1CC1
• InChI: InChI=1S/C18H31N5O/c1-21-17(13-23-10-6-16(24)7-11-23)19-20-18(21)15-4-8-22(9-5-15)12-14-2-3-14/h14-16,24H,2-13H2,1H3
• InChIKey: VSOGUABPLZOLHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.422419
• LogD (pH = 7.4): -2.004943
• Log P: -0.15910916
• 摩尔折射率: 97.8287 cm^3
• 极化性: 37.054733 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.08
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5