[(1,4-dimethylpiperidin-4-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 655779
• 分子式: C21H28FN3
• 平均质量: 341.4655232
• 单一同位素质量: 341.22672613
• SMILES: N(CC1(CCN(CC1)C)C)(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)(C)CN(Cc1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C21H28FN3/c1-21(9-13-24(2)14-10-21)17-25(16-19-7-11-23-12-8-19)15-18-3-5-20(22)6-4-18/h3-8,11-12H,9-10,13-17H2,1-2H3
• InChIKey: XASPNDHTDKNIAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,4-dimethylpiperidin-4-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(1,4-dimethylpiperidin-4-yl)methyl][(4-fluorophenyl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(1,4-dimethylpiperidin-4-yl)-N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6575685
• LogD (pH = 7.4): 0.45968843
• Log P: 3.429553
• 摩尔折射率: 101.94 cm^3
• 极化性: 39.417923 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.44
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6