2,4-dichloro-3-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 518216
• 分子式: C19H29Cl2N3O
• 平均质量: 386.35906
• 单一同位素质量: 385.16876792
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1c(Cl)ccc(c1Cl)O)C
• InChI: InChI=1S/C19H29Cl2N3O/c1-14(24-11-9-22(2)10-12-24)15-5-7-23(8-6-15)13-16-17(20)3-4-18(25)19(16)21/h3-4,14-15,25H,5-13H2,1-2H3
• InChIKey: DISOOEIKLCEZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-3-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2,4-dichloro-3-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• 别名: 2,4-dichloro-3-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.4669013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64250684
• LogD (pH = 7.4): 1.9097539
• Log P: 2.183625
• 摩尔折射率: 106.9292 cm^3
• 极化性: 41.7464 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.83
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4