N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 359849
• 分子式: C21H27F3N4O2
• 平均质量: 424.4598896
• 单一同位素质量: 424.20861078
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H27F3N4O2/c1-27-11-4-3-8-17(27)14-28(2)20(29)10-9-18-25-26-19(30-18)13-15-6-5-7-16(12-15)21(22,23)24/h5-7,12,17H,3-4,8-11,13-14H2,1-2H3
• InChIKey: FYSREIDJKNPDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-methyl-N-[(1-methyl-2-piperidinyl)methyl]-3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6403915
• LogD (pH = 7.4): 1.0927509
• Log P: 2.3070533
• 摩尔折射率: 108.9008 cm^3
• 极化性: 40.15072 Å^3
• 极化表面积: 62.47 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: 2.0
• LOG S: -4.11
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7