3-methyl-2-(3-methylphenoxy)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 440331
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(N1CCC(CN2CCOCC2)CC1)C(Oc1cc(ccc1)C)C(C)C
• Canonical SMILES: CC(C(C(=O)N1CCC(CC1)CN1CCOCC1)Oc1cccc(c1)C)C
• InChI: InChI=1S/C22H34N2O3/c1-17(2)21(27-20-6-4-5-18(3)15-20)22(25)24-9-7-19(8-10-24)16-23-11-13-26-14-12-23/h4-6,15,17,19,21H,7-14,16H2,1-3H3
• InChIKey: SNGCKRGFSJWOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-(3-methylphenoxy)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 3-methyl-2-(3-methylphenoxy)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
• 别名: 4-({1-[3-methyl-2-(3-methylphenoxy)butanoyl]-4-piperidinyl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.48557
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83262944
• LogD (pH = 7.4): 2.5770025
• Log P: 3.1725547
• 摩尔折射率: 108.0957 cm^3
• 极化性: 42.36193 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.48
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6