methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine

• ChemBase编号: 681272
• 分子式: C20H27F3N4O
• 平均质量: 396.4497896
• 单一同位素质量: 396.21369616
• SMILES: c1(nnc(o1)C)CN(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N4O/c1-15-24-25-19(28-15)14-26(2)13-17-7-10-27(11-8-17)9-6-16-4-3-5-18(12-16)20(21,22)23/h3-5,12,17H,6-11,13-14H2,1-2H3
• InChIKey: AUKWZUZTQYMJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• IUPAC传统名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl][(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6038713
• LogD (pH = 7.4): 0.40328598
• Log P: 2.4707031
• 摩尔折射率: 104.9044 cm^3
• 极化性: 38.48282 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.77
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 8