2-(3,4-dichlorophenyl)-4-(1-methylpiperidin-4-yl)morpholine

• ChemBase编号: 528798
• 分子式: C16H22Cl2N2O
• 平均质量: 329.26468
• 单一同位素质量: 328.11091869
• SMILES: N1(CC(c2cc(c(cc2)Cl)Cl)OCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H22Cl2N2O/c1-19-6-4-13(5-7-19)20-8-9-21-16(11-20)12-2-3-14(17)15(18)10-12/h2-3,10,13,16H,4-9,11H2,1H3
• InChIKey: SSIBBGOXLQLKEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(1-methylpiperidin-4-yl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(1-methylpiperidin-4-yl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-(1-methyl-4-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3742304
• LogD (pH = 7.4): 1.3055035
• Log P: 2.9908047
• 摩尔折射率: 88.4061 cm^3
• 极化性: 34.791286 Å^3
• 极化表面积: 15.71 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: 3.31
• LOG S: -3.42
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 2