methyl({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 517211
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N(C(c1cnccc1)C)(Cc1cc(OCCN2CCOCC2)ccc1)C
• Canonical SMILES: CC(c1cccnc1)N(Cc1cccc(c1)OCCN1CCOCC1)C
• InChI: InChI=1S/C21H29N3O2/c1-18(20-6-4-8-22-16-20)23(2)17-19-5-3-7-21(15-19)26-14-11-24-9-12-25-13-10-24/h3-8,15-16,18H,9-14,17H2,1-2H3
• InChIKey: XJFXTRUTRQARHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: methyl({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)[1-(pyridin-3-yl)ethyl]amine
• 别名: N-methyl-N-[3-(2-morpholin-4-ylethoxy)benzyl]-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3206617
• LogD (pH = 7.4): 1.563221
• Log P: 2.4804912
• 摩尔折射率: 105.032 cm^3
• 极化性: 41.137035 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -1.17
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8