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

• ChemBase编号: 440649
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: c1(nonc1C)CN(Cc1cc(OC2CCN(C(=O)c3sccc3)CC2)ccc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C22H26N4O3S/c1-16-20(24-29-23-16)15-25(2)14-17-5-3-6-19(13-17)28-18-8-10-26(11-9-18)22(27)21-7-4-12-30-21/h3-7,12-13,18H,8-11,14-15H2,1-2H3
• InChIKey: KFEKXBOKCAMITE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3238704
• LogD (pH = 7.4): 2.259376
• Log P: 2.303888
• 摩尔折射率: 117.3991 cm^3
• 极化性: 44.127792 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.13
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7