[(4-fluorophenyl)methyl][2-methyl-2-(morpholin-4-ylmethyl)propyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 608323
• 分子式: C22H30FN3O
• 平均质量: 371.4915032
• 单一同位素质量: 371.23729082
• SMILES: N(CC(CN1CCOCC1)(C)C)(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(CC(CN1CCOCC1)(C)C)Cc1ccncc1
• InChI: InChI=1S/C22H30FN3O/c1-22(2,17-25-11-13-27-14-12-25)18-26(16-20-7-9-24-10-8-20)15-19-3-5-21(23)6-4-19/h3-10H,11-18H2,1-2H3
• InChIKey: BTCBRWSOMXGZNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl][2-methyl-2-(morpholin-4-ylmethyl)propyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl][2-methyl-2-(morpholin-4-ylmethyl)propyl](pyridin-4-ylmethyl)amine
• 别名: (2,2-dimethyl-3-morpholin-4-ylpropyl)(4-fluorobenzyl)(pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19323692
• LogD (pH = 7.4): 2.0462086
• Log P: 3.395924
• 摩尔折射率: 107.9911 cm^3
• 极化性: 41.941757 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.83
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8