1-(3,3-diphenylpiperidin-1-yl)-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 435746
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)CC2NCCOC2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)CC1COCCN1
• InChI: InChI=1S/C23H28N2O2/c26-22(16-21-17-27-15-13-24-21)25-14-7-12-23(18-25,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,21,24H,7,12-18H2
• InChIKey: VJKXUWYXBSNFTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5761129
• LogD (pH = 7.4): 2.2926264
• Log P: 2.8647416
• 摩尔折射率: 117.5338 cm^3
• 极化性: 42.160892 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.15
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4