(1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase编号: 693960
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: N1(CC(N2CCC(CC2)CO)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H39N3O/c28-20-22-9-17-26(18-10-22)24-7-4-13-27(19-24)23-11-15-25(16-12-23)14-8-21-5-2-1-3-6-21/h1-3,5-6,22-24,28H,4,7-20H2
• InChIKey: MNKHJOOYNKVLOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[1-(2-phenylethyl)piperidin-4-yl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: [1''-(2-phenylethyl)-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): -4.16434
• LogD (pH = 7.4): -1.6249769
• Log P: 2.4929793
• 摩尔折射率: 118.5794 cm^3
• 极化性: 46.450684 Å^3
• 极化表面积: 29.95 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: 1
• Log P: 1.44
• LOG S: -2.44
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6