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

• ChemBase编号: 615053
• 分子式: C32H31N5O3
• 平均质量: 533.62024
• 单一同位素质量: 533.24268988
• SMILES: n1c(oc(n1)CN(Cc1cc(OC2CCN(C(=O)c3nc4c(cc3)cccc4)CC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C32H31N5O3/c1-36(22-30-34-35-31(40-30)25-10-3-2-4-11-25)21-23-8-7-12-27(20-23)39-26-16-18-37(19-17-26)32(38)29-15-14-24-9-5-6-13-28(24)33-29/h2-15,20,26H,16-19,21-22H2,1H3
• InChIKey: SGOMIZJSTNMDOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7930057
• LogD (pH = 7.4): 4.0914803
• Log P: 4.2122006
• 摩尔折射率: 164.9728 cm^3
• 极化性: 60.581264 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 2.43
• LOG S: -5.92
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 8