1-(3-methyl-3-phenylpiperidin-1-yl)-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 775986
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CN2CCOCC2)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)c1ccccc1)CN1CCOCC1
• InChI: InChI=1S/C18H26N2O2/c1-18(16-6-3-2-4-7-16)8-5-9-20(15-18)17(21)14-19-10-12-22-13-11-19/h2-4,6-7H,5,8-15H2,1H3
• InChIKey: NMUFUWNSZDCVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-3-phenylpiperidin-1-yl)-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-(3-methyl-3-phenylpiperidin-1-yl)-2-(morpholin-4-yl)ethanone
• 别名: 4-[2-(3-methyl-3-phenylpiperidin-1-yl)-2-oxoethyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.46432
• LogD (pH = 7.4): 1.8104023
• Log P: 1.8172057
• 摩尔折射率: 87.8695 cm^3
• 极化性: 34.395584 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3