{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)[(2,4,5-trimethylphenyl)methyl]amine

• ChemBase编号: 655231
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: c1(cc(c(cc1C)C)C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cc(C)c(cc1C)C)Cc1ccncc1
• InChI: InChI=1S/C25H37N3O/c1-20-15-22(3)25(16-21(20)2)19-28(17-23-5-9-26-10-6-23)18-24-7-11-27(12-8-24)13-14-29-4/h5-6,9-10,15-16,24H,7-8,11-14,17-19H2,1-4H3
• InChIKey: AUYSAFKPZXCKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)[(2,4,5-trimethylphenyl)methyl]amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)[(2,4,5-trimethylphenyl)methyl]amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-(4-pyridinylmethyl)-N-(2,4,5-trimethylbenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1955342
• LogD (pH = 7.4): 0.71231574
• Log P: 4.4021387
• 摩尔折射率: 123.4926 cm^3
• 极化性: 47.631664 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -2.17
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8