2-chloro-6-methoxy-4-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 767542
• 分子式: C23H30ClN3O2
• 平均质量: 415.9562
• 单一同位素质量: 415.2026549
• SMILES: N1(C2CN(Cc3cc(c(c(c3)OC)O)Cl)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCCC(C2)N2CCN(CC2)c2ccccc2)cc(c1O)Cl
• InChI: InChI=1S/C23H30ClN3O2/c1-29-22-15-18(14-21(24)23(22)28)16-25-9-5-8-20(17-25)27-12-10-26(11-13-27)19-6-3-2-4-7-19/h2-4,6-7,14-15,20,28H,5,8-13,16-17H2,1H3
• InChIKey: DHYXVKWOXQEXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenol
• 别名: 2-chloro-6-methoxy-4-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.19138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3231032
• LogD (pH = 7.4): 3.0599391
• Log P: 3.5286589
• 摩尔折射率: 119.6285 cm^3
• 极化性: 46.080086 Å^3
• 极化表面积: 39.18 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: 1
• Log P: 3.7
• LOG S: -3.71
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4