2-[4-(1-{4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}piperidin-4-yl)piperazin-1-yl]phenol

• ChemBase编号: 409776
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: N1(C(=O)c2ccc(N3CCC(N4CCN(c5c(O)cccc5)CC4)CC3)cc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C28H38N4O3/c33-21-22-4-3-13-32(20-22)28(35)23-7-9-24(10-8-23)29-14-11-25(12-15-29)30-16-18-31(19-17-30)26-5-1-2-6-27(26)34/h1-2,5-10,22,25,33-34H,3-4,11-21H2
• InChIKey: DBMMRRKHGRTKMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-{4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}piperidin-4-yl)piperazin-1-yl]phenol
• IUPAC传统名: 2-[4-(1-{4-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl}piperidin-4-yl)piperazin-1-yl]phenol
• 别名: 2-{4-[1-(4-{[3-(hydroxymethyl)-1-piperidinyl]carbonyl}phenyl)-4-piperidinyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.202963
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.032773025
• LogD (pH = 7.4): 1.8064173
• Log P: 2.6609797
• 摩尔折射率: 141.7825 cm^3
• 极化性: 53.221363 Å^3
• 极化表面积: 70.49 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: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -5.75
• 极化表面积: 70.49 Å^2
• 可自由旋转的化学键: 5