[(2-chloro-6-fluorophenyl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 378979
• 分子式: C25H34ClFN4
• 平均质量: 445.0156632
• 单一同位素质量: 444.24560301
• SMILES: c1(CN(Cc2ccncc2)CC2CCN(C3CCN(CC3)C)CC2)c(F)cccc1Cl
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1c(F)cccc1Cl)Cc1ccncc1
• InChI: InChI=1S/C25H34ClFN4/c1-29-13-9-22(10-14-29)31-15-7-21(8-16-31)18-30(17-20-5-11-28-12-6-20)19-23-24(26)3-2-4-25(23)27/h2-6,11-12,21-22H,7-10,13-19H2,1H3
• InChIKey: RQRHJIWJMYYZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (2-chloro-6-fluorobenzyl)[(1'-methyl-1,4'-bipiperidin-4-yl)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): -2.8772113
• LogD (pH = 7.4): 0.5802679
• Log P: 3.6824028
• 摩尔折射率: 127.7978 cm^3
• 极化性: 49.441235 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -1.95
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7