1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-5-phenylpentan-1-one

• ChemBase编号: 848885
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(N2CCC(CC2)CO)CCC1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C22H34N2O2/c25-18-20-12-15-23(16-13-20)21-10-6-14-24(17-21)22(26)11-5-4-9-19-7-2-1-3-8-19/h1-3,7-8,20-21,25H,4-6,9-18H2
• InChIKey: YOQHOVGFWQIQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-5-phenylpentan-1-one
• IUPAC传统名: 1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-5-phenylpentan-1-one
• 别名: [1'-(5-phenylpentanoyl)-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): -0.20473154
• LogD (pH = 7.4): 1.4883564
• Log P: 2.847979
• 摩尔折射率: 106.5568 cm^3
• 极化性: 41.620663 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7