{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(3-phenylbutyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 531306
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: N1(CCC(CN(Cc2ccncc2)CCC(c2ccccc2)C)CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccncc1)CCC(c1ccccc1)C
• InChI: InChI=1S/C25H37N3O/c1-22(25-6-4-3-5-7-25)10-15-28(20-23-8-13-26-14-9-23)21-24-11-16-27(17-12-24)18-19-29-2/h3-9,13-14,22,24H,10-12,15-21H2,1-2H3
• InChIKey: ZORVGRFUPVZVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(3-phenylbutyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(3-phenylbutyl)(pyridin-4-ylmethyl)amine
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-phenyl-N-(4-pyridinylmethyl)-1-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.818152
• LogD (pH = 7.4): -0.36200863
• Log P: 3.8821237
• 摩尔折射率: 122.2736 cm^3
• 极化性: 47.79501 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: 4.07
• LOG S: -2.77
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 10