{1-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 536676
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N1(CC(N2CCC(CC2)CO)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H37N3O/c27-19-21-8-15-25(16-9-21)23-7-4-12-26(18-23)22-10-13-24(14-11-22)17-20-5-2-1-3-6-20/h1-3,5-6,21-23,27H,4,7-19H2
• InChIKey: JHODOHAATQFPRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(1-benzylpiperidin-4-yl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: (1''-benzyl-1,3':1',4''-terpiperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.467191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3059416
• LogD (pH = 7.4): -1.665845
• Log P: 2.204318
• 摩尔折射率: 113.8244 cm^3
• 极化性: 44.68144 Å^3
• 极化表面积: 29.95 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: 1.3
• LOG S: -1.88
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5