2-(4-methylphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 499103
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(=O)Cc2ccc(cc2)C)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H30N2O2/c1-16-3-5-18(6-4-16)15-20(23)22-9-7-19(8-10-22)17(2)21-11-13-24-14-12-21/h3-6,17,19H,7-15H2,1-2H3
• InChIKey: XWSBWIOUYSRKPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-methylphenyl)-1-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-(1-{1-[(4-methylphenyl)acetyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14222106
• LogD (pH = 7.4): 1.6311888
• Log P: 2.4503064
• 摩尔折射率: 97.7848 cm^3
• 极化性: 38.003784 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.71
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4