{[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[4-(2-methylpropyl)phenyl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 378510
• 分子式: C26H39N3O
• 平均质量: 409.60736
• 单一同位素质量: 409.30931288
• SMILES: N(Cc1ccc(CC(C)C)cc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1)CC(C)C)Cc1ccncc1
• InChI: InChI=1S/C26H39N3O/c1-22(2)18-23-4-6-24(7-5-23)19-29(20-25-8-12-27-13-9-25)21-26-10-14-28(15-11-26)16-17-30-3/h4-9,12-13,22,26H,10-11,14-21H2,1-3H3
• InChIKey: YGDJPKVDVHHJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[4-(2-methylpropyl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[4-(2-methylpropyl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (4-isobutylbenzyl){[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9962901
• LogD (pH = 7.4): 1.011474
• Log P: 4.5514526
• 摩尔折射率: 127.1608 cm^3
• 极化性: 49.636936 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -2.73
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9