2-[(2-methoxyethyl)(methyl)amino]-1-[4-(4-methylphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 531718
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)CN(CCOC)C)CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: COCCN(CC(=O)N1CCC(CC1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C18H28N2O3/c1-15-4-6-16(7-5-15)23-17-8-10-20(11-9-17)18(21)14-19(2)12-13-22-3/h4-7,17H,8-14H2,1-3H3
• InChIKey: GLUPGOBKIMTSEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)(methyl)amino]-1-[4-(4-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(2-methoxyethyl)(methyl)amino]-1-[4-(4-methylphenoxy)piperidin-1-yl]ethanone
• 别名: (2-methoxyethyl)methyl{2-[4-(4-methylphenoxy)-1-piperidinyl]-2-oxoethyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28444368
• LogD (pH = 7.4): 1.2108711
• Log P: 1.4272194
• 摩尔折射率: 91.7572 cm^3
• 极化性: 35.7238 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.11
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7