4-{1-[2-(3-methylphenyl)benzoyl]piperidin-4-yl}morpholine

• ChemBase编号: 599856
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: C(=O)(c1c(c2cc(ccc2)C)cccc1)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccccc1C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C23H28N2O2/c1-18-5-4-6-19(17-18)21-7-2-3-8-22(21)23(26)25-11-9-20(10-12-25)24-13-15-27-16-14-24/h2-8,17,20H,9-16H2,1H3
• InChIKey: AJDQEWZGCCHNTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(3-methylphenyl)benzoyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[2-(3-methylphenyl)benzoyl]piperidin-4-yl}morpholine
• 别名: 4-{1-[(3'-methylbiphenyl-2-yl)carbonyl]piperidin-4-yl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.355787
• LogD (pH = 7.4): 2.9446023
• Log P: 3.2401907
• 摩尔折射率: 109.6328 cm^3
• 极化性: 43.24854 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: 2.3
• LOG S: -3.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3