(2E)-3-(3-fluorophenyl)-1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}prop-2-en-1-one

• ChemBase编号: 529455
• 分子式: C26H29FN4O3
• 平均质量: 464.5318632
• 单一同位素质量: 464.22236903
• SMILES: c1(nonc1C)CN(Cc1cc(OC2CCN(C(=O)/C=C/c3cc(F)ccc3)CC2)ccc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cccc(c1)OC1CCN(CC1)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C26H29FN4O3/c1-19-25(29-34-28-19)18-30(2)17-21-6-4-8-24(16-21)33-23-11-13-31(14-12-23)26(32)10-9-20-5-3-7-22(27)15-20/h3-10,15-16,23H,11-14,17-18H2,1-2H3/b10-9+
• InChIKey: CJIPWDFQEQBOMH-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-1-{4-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}prop-2-en-1-one
• 别名: 1-[3-({1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.61

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0589478
• LogD (pH = 7.4): 2.9944541
• Log P: 3.0389662
• 摩尔折射率: 130.4713 cm^3
• 极化性: 48.82613 Å^3
• 极化表面积: 71.7 Å^2