1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 605565
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H32N2O2/c1-2-21(17-24)11-6-12-23(16-21)20(25)15-22-13-9-19(10-14-22)18-7-4-3-5-8-18/h3-5,7-8,19,24H,2,6,9-17H2,1H3
• InChIKey: XSVWAKODROUTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: {3-ethyl-1-[(4-phenyl-1-piperidinyl)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.07093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.060961198
• LogD (pH = 7.4): 1.791504
• Log P: 2.3368888
• 摩尔折射率: 101.8613 cm^3
• 极化性: 39.77568 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: 2.92
• LOG S: -4.21
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5