3-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 394384
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: N1(C(=O)CCC2CCN(CC2)C(CCc2ccc(cc2)O)C)CCN(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CCC(N1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C28H39N3O2/c1-23(7-8-24-9-12-27(32)13-10-24)29-17-15-25(16-18-29)11-14-28(33)31-21-19-30(20-22-31)26-5-3-2-4-6-26/h2-6,9-10,12-13,23,25,32H,7-8,11,14-22H2,1H3
• InChIKey: MBODWYOUJMXXAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[4-(4-hydroxyphenyl)butan-2-yl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 4-(3-{4-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1-piperidinyl}butyl)phenol

理论计算性质

JChem

• Acid pKa: 10.575043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3797804
• LogD (pH = 7.4): 2.2703745
• Log P: 4.318308
• 摩尔折射率: 136.0786 cm^3
• 极化性: 52.350605 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.45
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8