1-[(3,5-dichloropyridin-4-yl)methyl]-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 415873
• 分子式: C18H21Cl2N3O
• 平均质量: 366.28484
• 单一同位素质量: 365.10616767
• SMILES: c1(CN2CCN(CC2)CCOc2ccccc2)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCN(CC1)CCOc1ccccc1)Cl
• InChI: InChI=1S/C18H21Cl2N3O/c19-17-12-21-13-18(20)16(17)14-23-8-6-22(7-9-23)10-11-24-15-4-2-1-3-5-15/h1-5,12-13H,6-11,14H2
• InChIKey: PAIQYPAAQNLJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(2-phenoxyethyl)piperazine
• 别名: 1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3998922
• LogD (pH = 7.4): 3.0393095
• Log P: 3.3962288
• 摩尔折射率: 98.6557 cm^3
• 极化性: 38.690407 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.38
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6