1-phenyl-4-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 747586
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: n1c(noc1CN1CC(N2CCN(CC2)c2ccccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C24H29N5O/c1-3-8-20(9-4-1)24-25-23(30-26-24)19-27-13-7-12-22(18-27)29-16-14-28(15-17-29)21-10-5-2-6-11-21/h1-6,8-11,22H,7,12-19H2
• InChIKey: PIVNOJWEISDHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-phenyl-4-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-phenyl-4-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8428208
• LogD (pH = 7.4): 3.655644
• Log P: 4.5076003
• 摩尔折射率: 131.7338 cm^3
• 极化性: 46.477512 Å^3
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.13
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 5