(4-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}phenyl)methanol

• ChemBase编号: 397204
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1nc(cn1CC1CCN(C(=O)c2ccc(cc2)CO)CC1)C1CCCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C21H28N4O2/c26-15-17-5-7-19(8-6-17)21(27)24-11-9-16(10-12-24)13-25-14-20(22-23-25)18-3-1-2-4-18/h5-8,14,16,18,26H,1-4,9-13,15H2
• InChIKey: XAYINNQJCMAMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}phenyl)methanol
• IUPAC传统名: (4-{4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}phenyl)methanol
• 别名: [4-({4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)phenyl]methanol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.8914995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6216555
• LogD (pH = 7.4): 2.6216595
• Log P: 2.6216598
• 摩尔折射率: 116.5378 cm^3
• 极化性: 39.788654 Å^3
• 极化表面积: 71.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.05
• 极化表面积: 71.25 Å^2