{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)(4,4,4-trifluorobutyl)amine

• ChemBase编号: 661141
• 分子式: C22H35F3N4
• 平均质量: 412.5353096
• 单一同位素质量: 412.2813818
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2ccncc2)CCCC(F)(F)F)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1ccncc1)CCCC(F)(F)F
• InChI: InChI=1S/C22H35F3N4/c1-27-13-7-21(8-14-27)29-15-5-20(6-16-29)18-28(12-2-9-22(23,24)25)17-19-3-10-26-11-4-19/h3-4,10-11,20-21H,2,5-9,12-18H2,1H3
• InChIKey: MWLPTOQNVIKVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)(4,4,4-trifluorobutyl)amine
• IUPAC传统名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)(4,4,4-trifluorobutyl)amine
• 别名: 4,4,4-trifluoro-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-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): -5.7468457
• LogD (pH = 7.4): -2.3493083
• Log P: 2.7252438
• 摩尔折射率: 112.8209 cm^3
• 极化性: 42.959106 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.16
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8