2-(2,3-dihydro-1H-inden-5-yloxy)-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide

• ChemBase编号: 672676
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(C(Oc1cc2c(cc1)CCC2)(C)C)NCC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CNC(=O)C(Oc1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C20H30N2O2/c1-20(2,19(23)21-14-15-9-11-22(3)12-10-15)24-18-8-7-16-5-4-6-17(16)13-18/h7-8,13,15H,4-6,9-12,14H2,1-3H3,(H,21,23)
• InChIKey: XMLRTKABHGDKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-5-yloxy)-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-5-yloxy)-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide
• 别名: 2-(2,3-dihydro-1H-inden-5-yloxy)-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.427792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.046081904
• LogD (pH = 7.4): 1.4919358
• Log P: 3.206914
• 摩尔折射率: 97.6822 cm^3
• 极化性: 37.909214 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.78
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5