({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)({[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase编号: 441329
• 分子式: C26H34FN5O
• 平均质量: 451.5794632
• 单一同位素质量: 451.27473895
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(CC1CCN(CC1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C26H34FN5O/c1-30(17-23-5-8-26(33-2)24(15-23)18-32-20-28-19-29-32)16-22-10-13-31(14-11-22)12-9-21-3-6-25(27)7-4-21/h3-8,15,19-20,22H,9-14,16-18H2,1-2H3
• InChIKey: CGMHTECTYPYFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)({[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)({[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl})methylamine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6161635
• LogD (pH = 7.4): 0.19381958
• Log P: 3.866028
• 摩尔折射率: 143.6071 cm^3
• 极化性: 50.027893 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.65
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 9