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

• ChemBase编号: 708054
• 分子式: C28H29N5O3
• 平均质量: 483.56156
• 单一同位素质量: 483.22703981
• SMILES: n1c(oc(n1)CN(Cc1cc(OC2CCN(C(=O)c3ncccc3)CC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C28H29N5O3/c1-32(20-26-30-31-27(36-26)22-9-3-2-4-10-22)19-21-8-7-11-24(18-21)35-23-13-16-33(17-14-23)28(34)25-12-5-6-15-29-25/h2-12,15,18,23H,13-14,16-17,19-20H2,1H3
• InChIKey: OXPNTCOOYUXUMC-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-(pyridine-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-(pyridine-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-pyridinylcarbonyl)-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): 1.4176672
• LogD (pH = 7.4): 2.7161531
• Log P: 2.8368738
• 摩尔折射率: 148.8946 cm^3
• 极化性: 53.046364 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.04
• LOG S: -5.01
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 8