4-[(3-methylpyridin-2-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine

• ChemBase编号: 681607
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: N1(Cc2ncccc2C)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: Cc1cccnc1CN1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H24N2O/c1-17-6-5-11-23-22(17)16-24-12-13-25-20(15-24)14-19-9-4-8-18-7-2-3-10-21(18)19/h2-11,20H,12-16H2,1H3
• InChIKey: SRHQRIOLGQRJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylpyridin-2-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine
• IUPAC传统名: 4-[(3-methylpyridin-2-yl)methyl]-2-(naphthalen-1-ylmethyl)morpholine
• 别名: 4-[(3-methyl-2-pyridinyl)methyl]-2-(1-naphthylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0971138
• LogD (pH = 7.4): 4.0842257
• Log P: 4.135741
• 摩尔折射率: 101.5253 cm^3
• 极化性: 40.850697 Å^3
• 极化表面积: 25.36 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: 3.5
• LOG S: -2.31
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4