2-chloro-4-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 747824
• 分子式: C23H30ClN3O2
• 平均质量: 415.9562
• 单一同位素质量: 415.2026549
• SMILES: N1(C2CN(Cc3cc(c(cc3)O)Cl)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C23H30ClN3O2/c1-29-21-7-5-19(6-8-21)26-11-13-27(14-12-26)20-3-2-10-25(17-20)16-18-4-9-23(28)22(24)15-18/h4-9,15,20,28H,2-3,10-14,16-17H2,1H3
• InChIKey: IZLKPTFHBUGRLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.790586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.338948
• LogD (pH = 7.4): 3.0214555
• Log P: 3.311566
• 摩尔折射率: 119.6285 cm^3
• 极化性: 46.07336 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: 3.8
• LOG S: -3.61
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4