2-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)morpholine

• ChemBase编号: 439010
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(Cc2cnccc2)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C18H22N2O2/c1-21-17-6-2-4-15(10-17)11-18-14-20(8-9-22-18)13-16-5-3-7-19-12-16/h2-7,10,12,18H,8-9,11,13-14H2,1H3
• InChIKey: HJUDCLCDTRNQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)morpholine
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)morpholine
• 别名: 2-(3-methoxybenzyl)-4-(3-pyridinylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0815994
• LogD (pH = 7.4): 2.2977896
• Log P: 2.3937
• 摩尔折射率: 87.0193 cm^3
• 极化性: 34.00387 Å^3
• 极化表面积: 34.59 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: 0
• Log P: 2.4
• LOG S: -1.77
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4