1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 862959
• 分子式: C18H19ClN2O2
• 平均质量: 330.80866
• 单一同位素质量: 330.11350554
• SMILES: N1(C(=O)Cc2cnccc2)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)Cc1cccnc1
• InChI: InChI=1S/C18H19ClN2O2/c19-17-6-2-1-5-15(17)11-16-13-21(8-9-23-16)18(22)10-14-4-3-7-20-12-14/h1-7,12,16H,8-11,13H2
• InChIKey: YCYOPMLODRWQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-(pyridin-3-yl)ethanone
• 别名: 2-(2-chlorobenzyl)-4-(3-pyridinylacetyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4111428
• LogD (pH = 7.4): 2.49103
• Log P: 2.4921768
• 摩尔折射率: 89.7414 cm^3
• 极化性: 34.95224 Å^3
• 极化表面积: 42.43 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: 3.58
• LOG S: -3.28
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4