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

• ChemBase编号: 752698
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: c1(C(=O)N2CC(CC=C)(CO)CCC2)nc(ncc1Cl)C
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)c1nc(C)ncc1Cl
• InChI: InChI=1S/C15H20ClN3O2/c1-3-5-15(10-20)6-4-7-19(9-15)14(21)13-12(16)8-17-11(2)18-13/h3,8,20H,1,4-7,9-10H2,2H3
• InChIKey: BOMBURJPTZSEKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6869882
• LogD (pH = 7.4): 1.6869917
• Log P: 1.6869917
• 摩尔折射率: 82.6838 cm^3
• 极化性: 31.324987 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: 1.65
• LOG S: -2.87
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4