3-[(4-{[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amino}piperidin-1-yl)methyl]phenol

• ChemBase编号: 786129
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1cnn(c1)CC(NC1CCN(Cc2cc(O)ccc2)CC1)C
• Canonical SMILES: CC(Cn1cncn1)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C17H25N5O/c1-14(10-22-13-18-12-19-22)20-16-5-7-21(8-6-16)11-15-3-2-4-17(23)9-15/h2-4,9,12-14,16,20,23H,5-8,10-11H2,1H3
• InChIKey: KIGYYJMGSSRUAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.330145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2068605
• LogD (pH = 7.4): -1.3536478
• Log P: 0.30594808
• 摩尔折射率: 103.3233 cm^3
• 极化性: 35.26653 Å^3
• 极化表面积: 66.21 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: 2
• Log P: 0.44
• LOG S: -0.29
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 6