(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-propylpiperidin-4-yl)methanol

• ChemBase编号: 567576
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(ncc(CN2CCC(CC2)(CO)CCC)cn1)N(C)C
• Canonical SMILES: CCCC1(CO)CCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C16H28N4O/c1-4-5-16(13-21)6-8-20(9-7-16)12-14-10-17-15(18-11-14)19(2)3/h10-11,21H,4-9,12-13H2,1-3H3
• InChIKey: TYGSSYHXKYKWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-propylpiperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-propylpiperidin-4-yl)methanol
• 别名: (1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-propylpiperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.105772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5932763
• LogD (pH = 7.4): 1.1643264
• Log P: 1.8237606
• 摩尔折射率: 87.782 cm^3
• 极化性: 33.189106 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.07
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6