4-methyl-2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 369006
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(Cc2c(ccc(c2)C)O)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCCCC1CCN1CCOCC1)O
• InChI: InChI=1S/C19H30N2O2/c1-16-5-6-19(22)17(14-16)15-21-8-3-2-4-18(21)7-9-20-10-12-23-13-11-20/h5-6,14,18,22H,2-4,7-13,15H2,1H3
• InChIKey: KRMHSMAHABACJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-methyl-2-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)phenol
• 别名: 4-methyl-2-{[2-(2-morpholin-4-ylethyl)piperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.672258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1991702
• LogD (pH = 7.4): 0.40377933
• Log P: 1.5844555
• 摩尔折射率: 95.394 cm^3
• 极化性: 37.087032 Å^3
• 极化表面积: 35.94 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: 3.36
• LOG S: -2.81
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5