[3-(3-methylbut-2-en-1-yl)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 553417
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(N1CC(CC=C(C)C)(CO)CCC1)c1c(ncnc1)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cncnc1C)CC=C(C)C
• InChI: InChI=1S/C17H25N3O2/c1-13(2)5-7-17(11-21)6-4-8-20(10-17)16(22)15-9-18-12-19-14(15)3/h5,9,12,21H,4,6-8,10-11H2,1-3H3
• InChIKey: QZMXBYAUYMEYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-methylbut-2-en-1-yl)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(3-methylbut-2-en-1-yl)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]methanol
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[(4-methyl-5-pyrimidinyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.00679
• LogD (pH = 7.4): 1.006812
• Log P: 1.0068123
• 摩尔折射率: 88.1736 cm^3
• 极化性: 33.04943 Å^3
• 极化表面积: 66.32 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: 0.98
• LOG S: -2.25
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4