3-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}methyl)piperidin-3-ol

• ChemBase编号: 590260
• 分子式: C19H30ClN3O2
• 平均质量: 367.9134
• 单一同位素质量: 367.2026549
• SMILES: N1(CC2(O)CNCCC2)CCN(CC1)CCOc1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)CC1(O)CCCNC1
• InChI: InChI=1S/C19H30ClN3O2/c1-16-13-17(20)3-4-18(16)25-12-11-22-7-9-23(10-8-22)15-19(24)5-2-6-21-14-19/h3-4,13,21,24H,2,5-12,14-15H2,1H3
• InChIKey: PQZVMPGBSUIFDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}methyl)piperidin-3-ol
• IUPAC传统名: 3-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}methyl)piperidin-3-ol
• 别名: 3-({4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl}methyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.050349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0657558
• LogD (pH = 7.4): -0.5894677
• Log P: 2.1336324
• 摩尔折射率: 102.5539 cm^3
• 极化性: 40.467342 Å^3
• 极化表面积: 47.97 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: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.62
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 6