1-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 652825
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: n1c(onc1C)CN1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1onc(n1)C)NCCc1ccccc1
• InChI: InChI=1S/C23H33N5O2/c1-18-25-22(30-26-18)17-27-14-10-21(11-15-27)28-13-5-8-20(16-28)23(29)24-12-9-19-6-3-2-4-7-19/h2-4,6-7,20-21H,5,8-17H2,1H3,(H,24,29)
• InChIKey: WQNHVQCINRETTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.831612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6702929
• LogD (pH = 7.4): -0.42550611
• Log P: 2.0859218
• 摩尔折射率: 118.9337 cm^3
• 极化性: 45.37778 Å^3
• 极化表面积: 74.5 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: 1
• Log P: 2.05
• LOG S: -3.95
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7