[5-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 715116
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(nnc1CO)C1CCN(Cc2cc(OC3CCCC3)ccc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C21H30N4O2/c1-24-20(15-26)22-23-21(24)17-9-11-25(12-10-17)14-16-5-4-8-19(13-16)27-18-6-2-3-7-18/h4-5,8,13,17-18,26H,2-3,6-7,9-12,14-15H2,1H3
• InChIKey: PBJLBIVOYORPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: (5-{1-[3-(cyclopentyloxy)benzyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.833869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8536467
• LogD (pH = 7.4): 0.90925455
• Log P: 1.9550111
• 摩尔折射率: 107.9246 cm^3
• 极化性: 40.996716 Å^3
• 极化表面积: 63.41 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: 2.28
• LOG S: -2.84
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6