1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-[methyl(piperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 861824
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: N1(C(=O)CN(C2CCNCC2)C)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H28ClN3O2/c1-22(16-6-8-21-9-7-16)14-19(24)23-10-11-25-17(13-23)12-15-4-2-3-5-18(15)20/h2-5,16-17,21H,6-14H2,1H3
• InChIKey: PSMPUQNDOVRART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-[methyl(piperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-[methyl(piperidin-4-yl)amino]ethanone
• 别名: N-{2-[2-(2-chlorobenzyl)-4-morpholinyl]-2-oxoethyl}-N-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9423952
• LogD (pH = 7.4): -1.3462757
• Log P: 1.4107661
• 摩尔折射率: 100.7618 cm^3
• 极化性: 39.631504 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5