1-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 438572
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)CN1CCCCC1=O
• InChI: InChI=1S/C19H26N2O3/c1-15-6-2-3-7-17(15)24-16-9-12-20(13-10-16)19(23)14-21-11-5-4-8-18(21)22/h2-3,6-7,16H,4-5,8-14H2,1H3
• InChIKey: UMQWZGVIFBHFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[4-(2-methylphenoxy)-1-piperidinyl]-2-oxoethyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.477457
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3726609
• LogD (pH = 7.4): 1.3726609
• Log P: 1.3726609
• 摩尔折射率: 92.4812 cm^3
• 极化性: 35.833714 Å^3
• 极化表面积: 49.85 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: 2.47
• LOG S: -3.72
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4