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

• ChemBase编号: 384700
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C22H34N2O2/c1-17(2)14-18-5-7-20(8-6-18)22(26)24-11-3-4-21(15-24)23-12-9-19(16-25)10-13-23/h5-8,17,19,21,25H,3-4,9-16H2,1-2H3
• InChIKey: IFPDCVYDDPXLSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: [1'-(4-isobutylbenzoyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2628009
• LogD (pH = 7.4): 1.9918172
• Log P: 3.2236855
• 摩尔折射率: 107.4942 cm^3
• 极化性: 41.39715 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.05
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5