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

• ChemBase编号: 331454
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CC2CC2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)CC1CC1
• InChI: InChI=1S/C18H31N5O/c1-21-17(13-22-9-6-16(24)7-10-22)19-20-18(21)15-3-2-8-23(12-15)11-14-4-5-14/h14-16,24H,2-13H2,1H3
• InChIKey: WEBIWNDUUQQMKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(cyclopropylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(cyclopropylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(cyclopropylmethyl)piperidin-3-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): -4.229935
• LogD (pH = 7.4): -1.7911565
• Log P: -0.003201701
• 摩尔折射率: 97.6747 cm^3
• 极化性: 37.054436 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: 0.59
• LOG S: -1.13
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5