3-{4-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenyl}prop-2-yn-1-ol

• ChemBase编号: 508166
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(C#CCO)cc2)CC1)CN(C)C)C
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C21H29N5O/c1-24(2)16-20-22-23-21(25(20)3)19-10-12-26(13-11-19)15-18-8-6-17(7-9-18)5-4-14-27/h6-9,19,27H,10-16H2,1-3H3
• InChIKey: QACFSHYIQBTZRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.117992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8137996
• LogD (pH = 7.4): -0.047338404
• Log P: 1.1732213
• 摩尔折射率: 109.2228 cm^3
• 极化性: 41.470226 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.37
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7