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

• ChemBase编号: 494036
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(nnn(c1)C1CCN(C2CCN(c3cc(ccc3)C)CC2)CC1)C(O)(C)C
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C22H33N5O/c1-17-5-4-6-20(15-17)26-11-7-18(8-12-26)25-13-9-19(10-14-25)27-16-21(23-24-27)22(2,3)28/h4-6,15-16,18-19,28H,7-14H2,1-3H3
• InChIKey: CCYPPTWRQVNAMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58416104
• LogD (pH = 7.4): 0.76549125
• Log P: 2.7940361
• 摩尔折射率: 125.2612 cm^3
• 极化性: 43.30222 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.51
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 4