3-[(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]phenol

• ChemBase编号: 428572
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(nnc1C1CCN(Cc2cc(O)ccc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)Cc1cccc(c1)O)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)14-19-21-22-20(25(19)17-6-7-17)16-8-10-24(11-9-16)13-15-4-3-5-18(26)12-15/h3-5,12,16-17,26H,6-11,13-14H2,1-2H3
• InChIKey: DIGPOLSXONYPPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.451222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0582318
• LogD (pH = 7.4): 0.7250635
• Log P: 1.4208544
• 摩尔折射率: 105.9671 cm^3
• 极化性: 39.991234 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -0.96
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6