[1-(2-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)piperidin-3-yl]methanol

• ChemBase编号: 746366
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(CC1)NCCN1CC(CO)CCC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCCN1CCCC(C1)CO
• InChI: InChI=1S/C21H37N5O/c1-3-5-20-14-21(24-17(2)23-20)26-11-7-19(8-12-26)22-9-13-25-10-4-6-18(15-25)16-27/h14,18-19,22,27H,3-13,15-16H2,1-2H3
• InChIKey: YIXBANLNNXAHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(2-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)piperidin-3-yl]methanol
• 别名: [1-(2-{[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.431464
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.568161
• LogD (pH = 7.4): -0.59641844
• Log P: 2.0954666
• 摩尔折射率: 112.5272 cm^3
• 极化性: 43.041363 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.52
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 8