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

• ChemBase编号: 753218
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1nc(cn1CC1CN(C2CCN(c3cc(ccc3)C)CC2)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)C1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H31N5O/c1-17-4-2-6-21(12-17)24-10-7-20(8-11-24)25-9-3-5-18(13-25)14-26-15-19(16-27)22-23-26/h2,4,6,12,15,18,20,27H,3,5,7-11,13-14,16H2,1H3
• InChIKey: QTZZNZRAZXKKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol
• IUPAC传统名: [1-({1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanol
• 别名: (1-{[1'-(3-methylphenyl)-1,4'-bipiperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1595044
• LogD (pH = 7.4): -0.1086089
• Log P: 2.2946634
• 摩尔折射率: 120.7732 cm^3
• 极化性: 41.46074 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.7
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5