1-(3,3-diphenylpiperidin-1-yl)-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 636321
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)CN(CCOC)C)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: COCCN(CC(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C23H30N2O2/c1-24(16-17-27-2)18-22(26)25-15-9-14-23(19-25,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-13H,9,14-19H2,1-2H3
• InChIKey: BSDXRBDNJSUOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-diphenylpiperidin-1-yl)-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-(3,3-diphenylpiperidin-1-yl)-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: 2-(3,3-diphenylpiperidin-1-yl)-N-(2-methoxyethyl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4108995
• LogD (pH = 7.4): 2.9061978
• Log P: 3.1225345
• 摩尔折射率: 120.4279 cm^3
• 极化性: 42.89628 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.43
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7