N-(2-phenylethyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 771946
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(C(=O)NCCc2ccccc2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C24H32N4O/c29-24(25-14-13-21-8-3-1-4-9-21)28-15-7-12-23(20-28)27-18-16-26(17-19-27)22-10-5-2-6-11-22/h1-6,8-11,23H,7,12-20H2,(H,25,29)
• InChIKey: XDGGBJNLIDCYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• 别名: N-(2-phenylethyl)-3-(4-phenyl-1-piperazinyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.507324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3321313
• LogD (pH = 7.4): 3.0458844
• Log P: 3.5427775
• 摩尔折射率: 118.9792 cm^3
• 极化性: 45.592216 Å^3
• 极化表面积: 38.82 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: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.45
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5