2-[(3-methoxyphenyl)methyl]-4-(2,2,6,6-tetramethylpiperidin-4-yl)morpholine

• ChemBase编号: 748526
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C2CC(NC(C2)(C)C)(C)C)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H34N2O2/c1-20(2)13-17(14-21(3,4)22-20)23-9-10-25-19(15-23)12-16-7-6-8-18(11-16)24-5/h6-8,11,17,19,22H,9-10,12-15H2,1-5H3
• InChIKey: GQEFAUNQZGEXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-(2,2,6,6-tetramethylpiperidin-4-yl)morpholine
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-4-(2,2,6,6-tetramethylpiperidin-4-yl)morpholine
• 别名: 2-(3-methoxybenzyl)-4-(2,2,6,6-tetramethyl-4-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9271889
• LogD (pH = 7.4): -0.17453377
• Log P: 2.9249606
• 摩尔折射率: 102.834 cm^3
• 极化性: 40.851757 Å^3
• 极化表面积: 33.73 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: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.12
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 4