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

• ChemBase编号: 388226
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CC2CCCC2)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)CC1CCCC1
• InChI: InChI=1S/C20H35N5O/c1-23-19(15-24-11-8-18(26)9-12-24)21-22-20(23)17-7-4-10-25(14-17)13-16-5-2-3-6-16/h16-18,26H,2-15H2,1H3
• InChIKey: GGRUQYZSVTWVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(cyclopentylmethyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(cyclopentylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(cyclopentylmethyl)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: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.480329
• LogD (pH = 7.4): -1.3435756
• Log P: 0.8859356
• 摩尔折射率: 106.8767 cm^3
• 极化性: 40.73591 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: 1.71
• LOG S: -2.29
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5