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

• ChemBase编号: 348148
• 分子式: C28H30N4O3S
• 平均质量: 502.6278
• 单一同位素质量: 502.20386184
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(Oc2cc(CN(Cc3oc(nn3)c3ccccc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C28H30N4O3S/c1-20-13-16-36-26(20)28(33)32-14-11-23(12-15-32)34-24-10-6-7-21(17-24)18-31(2)19-25-29-30-27(35-25)22-8-4-3-5-9-22/h3-10,13,16-17,23H,11-12,14-15,18-19H2,1-2H3
• InChIKey: UVDOLWWMYIFMAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6758077
• LogD (pH = 7.4): 3.9742782
• Log P: 4.0949984
• 摩尔折射率: 153.3546 cm^3
• 极化性: 54.364563 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -5.64
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8