1-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol

• ChemBase编号: 559014
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(N1CCC(C(CC(C)C)O)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)C(CC(C)C)O
• InChI: InChI=1S/C17H27N3O2/c1-4-16-18-10-14(11-19-16)17(22)20-7-5-13(6-8-20)15(21)9-12(2)3/h10-13,15,21H,4-9H2,1-3H3
• InChIKey: CKRHIHSDEIAPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol
• IUPAC传统名: 1-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-methylbutan-1-ol
• 别名: 1-{1-[(2-ethyl-5-pyrimidinyl)carbonyl]-4-piperidinyl}-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8540355
• LogD (pH = 7.4): 1.8540475
• Log P: 1.8540477
• 摩尔折射率: 87.4801 cm^3
• 极化性: 33.293427 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.13
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5