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

• ChemBase编号: 583375
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(CC2(O)CNCCC2)CCN(CCc2ncccc2)CC1
• Canonical SMILES: OC1(CCCNC1)CN1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C17H28N4O/c22-17(6-3-7-18-14-17)15-21-12-10-20(11-13-21)9-5-16-4-1-2-8-19-16/h1-2,4,8,18,22H,3,5-7,9-15H2
• InChIKey: HMFAJWQIVSBUEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.050352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1721315
• LogD (pH = 7.4): -2.6302726
• Log P: 0.19740218
• 摩尔折射率: 88.7886 cm^3
• 极化性: 35.197914 Å^3
• 极化表面积: 51.63 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: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: 0.52
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 5