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

• ChemBase编号: 563012
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: C(=O)(N1CCC(CN2CCOCC2)CC1)c1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1C)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C24H30N2O2/c1-19-5-2-3-8-23(19)21-6-4-7-22(17-21)24(27)26-11-9-20(10-12-26)18-25-13-15-28-16-14-25/h2-8,17,20H,9-16,18H2,1H3
• InChIKey: ALGBXTWBNQMCPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3608662
• LogD (pH = 7.4): 3.1052394
• Log P: 3.7007914
• 摩尔折射率: 114.4508 cm^3
• 极化性: 45.09051 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.87
• LOG S: -4.41
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4