{3-ethyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]piperidin-3-yl}methanol

• ChemBase编号: 644320
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C19H30N4O2/c1-3-19(14-24)8-7-11-23(13-19)17(25)16-12-20-18(21-15(16)2)22-9-5-4-6-10-22/h12,24H,3-11,13-14H2,1-2H3
• InChIKey: YRGFKQJUSJCKPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.070914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8726037
• LogD (pH = 7.4): 1.873421
• Log P: 1.8734313
• 摩尔折射率: 100.0896 cm^3
• 极化性: 37.392647 Å^3

Provided by Chembridge

• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.56