2-(3,4-dichlorophenyl)-4-(1,4-dimethylpiperidine-4-carbonyl)morpholine

• ChemBase编号: 495429
• 分子式: C18H24Cl2N2O2
• 平均质量: 371.30136
• 单一同位素质量: 370.12148338
• SMILES: N1(C(=O)C2(CCN(CC2)C)C)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CN1CCC(CC1)(C)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H24Cl2N2O2/c1-18(5-7-21(2)8-6-18)17(23)22-9-10-24-16(12-22)13-3-4-14(19)15(20)11-13/h3-4,11,16H,5-10,12H2,1-2H3
• InChIKey: ADJHDESCGLKJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(1,4-dimethylpiperidine-4-carbonyl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(1,4-dimethylpiperidine-4-carbonyl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(1,4-dimethylpiperidin-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06121445
• LogD (pH = 7.4): 1.6794548
• Log P: 3.233533
• 摩尔折射率: 97.4535 cm^3
• 极化性: 38.181293 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.26
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2