N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 818723
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(c(onc1C)C)CNC(=O)C1CN(C2CCN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCc1ccccc1)NCc1c(C)noc1C
• InChI: InChI=1S/C25H36N4O2/c1-19-24(20(2)31-27-19)17-26-25(30)22-9-6-13-29(18-22)23-11-15-28(16-12-23)14-10-21-7-4-3-5-8-21/h3-5,7-8,22-23H,6,9-18H2,1-2H3,(H,26,30)
• InChIKey: RABBKSBVJBVSCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.218973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1071844
• LogD (pH = 7.4): -0.6937468
• Log P: 2.2958114
• 摩尔折射率: 125.5494 cm^3
• 极化性: 47.936626 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.61
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 7