[(4-chloro-3-fluorophenyl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 537881
• 分子式: C21H33ClFN3
• 平均质量: 381.9582232
• 单一同位素质量: 381.23470397
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2cc(c(cc2)Cl)F)CC)CC1
• Canonical SMILES: CCN(Cc1ccc(c(c1)F)Cl)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H33ClFN3/c1-3-25(16-18-4-5-20(22)21(23)14-18)15-17-6-12-26(13-7-17)19-8-10-24(2)11-9-19/h4-5,14,17,19H,3,6-13,15-16H2,1-2H3
• InChIKey: KWSKKYLMZZRGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-3-fluorophenyl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(4-chloro-3-fluorophenyl)methyl](ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: (4-chloro-3-fluorobenzyl)ethyl[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.817514
• LogD (pH = 7.4): -1.1713549
• Log P: 3.5324101
• 摩尔折射率: 110.0907 cm^3
• 极化性: 42.608963 Å^3
• 极化表面积: 9.72 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: 3.67
• LOG S: -2.15
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5