1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 455383
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: N1(C(=O)Cc2ccncc2)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C22H22N2O2/c25-22(14-17-8-10-23-11-9-17)24-12-13-26-20(16-24)15-19-6-3-5-18-4-1-2-7-21(18)19/h1-11,20H,12-16H2
• InChIKey: KJGDLGWCPDRIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-(pyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-(pyridin-4-yl)ethanone
• 别名: 2-(1-naphthylmethyl)-4-(4-pyridinylacetyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.764285
• LogD (pH = 7.4): 2.8759248
• Log P: 2.8776088
• 摩尔折射率: 101.3868 cm^3
• 极化性: 40.62308 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: 4.04
• LOG S: -3.86
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4