N-(3-{4-[4-(2-hydroxyphenyl)piperazin-1-yl]piperidin-1-yl}phenyl)-4-phenylbutanamide

• ChemBase编号: 564615
• 分子式: C31H38N4O2
• 平均质量: 498.65902
• 单一同位素质量: 498.29947648
• SMILES: N1(c2c(O)cccc2)CCN(C2CCN(c3cc(NC(=O)CCCc4ccccc4)ccc3)CC2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N1CCN(CC1)c1ccccc1O)CCCc1ccccc1
• InChI: InChI=1S/C31H38N4O2/c36-30-14-5-4-13-29(30)35-22-20-34(21-23-35)27-16-18-33(19-17-27)28-12-7-11-26(24-28)32-31(37)15-6-10-25-8-2-1-3-9-25/h1-5,7-9,11-14,24,27,36H,6,10,15-23H2,(H,32,37)
• InChIKey: UBRJOGYFYRZXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[4-(2-hydroxyphenyl)piperazin-1-yl]piperidin-1-yl}phenyl)-4-phenylbutanamide
• IUPAC传统名: N-(3-{4-[4-(2-hydroxyphenyl)piperazin-1-yl]piperidin-1-yl}phenyl)-4-phenylbutanamide
• 别名: N-(3-{4-[4-(2-hydroxyphenyl)-1-piperazinyl]-1-piperidinyl}phenyl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 10.20315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8554873
• LogD (pH = 7.4): 4.6305246
• Log P: 5.411786
• 摩尔折射率: 153.2541 cm^3
• 极化性: 57.630085 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.27
• LOG S: -7.39
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 8