4-{[1-(3,5-dichloro-4-methylbenzoyl)piperidin-3-yl]methyl}morpholine

• ChemBase编号: 821306
• 分子式: C18H24Cl2N2O2
• 平均质量: 371.30136
• 单一同位素质量: 370.12148338
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC(CN2CCOCC2)CCC1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C18H24Cl2N2O2/c1-13-16(19)9-15(10-17(13)20)18(23)22-4-2-3-14(12-22)11-21-5-7-24-8-6-21/h9-10,14H,2-8,11-12H2,1H3
• InChIKey: YSLIDAJFOFFDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3,5-dichloro-4-methylbenzoyl)piperidin-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[1-(3,5-dichloro-4-methylbenzoyl)piperidin-3-yl]methyl}morpholine
• 别名: 4-{[1-(3,5-dichloro-4-methylbenzoyl)-3-piperidinyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3965385
• LogD (pH = 7.4): 2.996058
• Log P: 3.3032122
• 摩尔折射率: 98.8254 cm^3
• 极化性: 37.876057 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: 2.68
• LOG S: -4.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3