{1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol

• ChemBase编号: 565192
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(C(=O)N2CCC(CC2)(CO)CCOc2ccccc2)nc(nc(c1)CC(C)C)C
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)c1cc(CC(C)C)nc(n1)C
• InChI: InChI=1S/C24H33N3O3/c1-18(2)15-20-16-22(26-19(3)25-20)23(29)27-12-9-24(17-28,10-13-27)11-14-30-21-7-5-4-6-8-21/h4-8,16,18,28H,9-15,17H2,1-3H3
• InChIKey: URWXBMMMURFZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• 别名: [1-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2765274
• LogD (pH = 7.4): 3.276587
• Log P: 3.276588
• 摩尔折射率: 117.9445 cm^3
• 极化性: 45.3276 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.49
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7