3-[(dimethylamino)methyl]-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 536612
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(nccc1CN1CC(CN(C)C)(O)CCC1)C(C)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C16H28N4O/c1-13(2)15-17-8-6-14(18-15)10-20-9-5-7-16(21,12-20)11-19(3)4/h6,8,13,21H,5,7,9-12H2,1-4H3
• InChIKey: LUCRZHFPGAYSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(2-isopropyl-4-pyrimidinyl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4133718
• LogD (pH = 7.4): -0.6192638
• Log P: 1.3813084
• 摩尔折射率: 85.9808 cm^3
• 极化性: 33.501236 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -0.38
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5