4-(4-{[3-(methoxymethyl)piperidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 525502
• 分子式: C19H31NO2
• 平均质量: 305.45494
• 单一同位素质量: 305.23547924
• SMILES: N1(CC(COC)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: COCC1CCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H31NO2/c1-19(2,21)11-10-16-6-8-17(9-7-16)13-20-12-4-5-18(14-20)15-22-3/h6-9,18,21H,4-5,10-15H2,1-3H3
• InChIKey: XEXLNSWGEIKINQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(methoxymethyl)piperidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{[3-(methoxymethyl)piperidin-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-(4-{[3-(methoxymethyl)-1-piperidinyl]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32885376
• LogD (pH = 7.4): 0.9997941
• Log P: 3.041018
• 摩尔折射率: 93.0243 cm^3
• 极化性: 36.312893 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -2.58
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7