2-methyl-3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]phenol

• ChemBase编号: 642298
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CC(N2CCN(CC2)c2ccccc2)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-18-21(10-5-11-22(18)27)23(28)26-12-6-9-20(17-26)25-15-13-24(14-16-25)19-7-3-2-4-8-19/h2-5,7-8,10-11,20,27H,6,9,12-17H2,1H3
• InChIKey: SKJZCSFWXWELBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5989435
• LogD (pH = 7.4): 3.2740946
• Log P: 3.5306258
• 摩尔折射率: 113.7308 cm^3
• 极化性: 42.9108 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.53
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3