methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl][(4-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase编号: 600637
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: C(=O)(c1c(ccs1)C)N1CC(COc2ccc(CN(Cc3nonc3C)C)cc2)CCC1
• Canonical SMILES: CN(Cc1nonc1C)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C24H30N4O3S/c1-17-10-12-32-23(17)24(29)28-11-4-5-20(14-28)16-30-21-8-6-19(7-9-21)13-27(3)15-22-18(2)25-31-26-22/h6-10,12,20H,4-5,11,13-16H2,1-3H3
• InChIKey: XJJXEMFPSCJRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl][(4-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC传统名: methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl][(4-{[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• 别名: N-methyl-1-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[4-({1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2591453
• LogD (pH = 7.4): 3.2654307
• Log P: 3.3194668
• 摩尔折射率: 127.1595 cm^3
• 极化性: 47.717434 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.98
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8