3-(3-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 542265
• 分子式: C21H24ClNO2
• 平均质量: 357.87376
• 单一同位素质量: 357.14955669
• SMILES: C(=O)(N1CCC(CC1)CO)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)CC(c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C21H24ClNO2/c22-19-8-4-7-18(13-19)20(17-5-2-1-3-6-17)14-21(25)23-11-9-16(15-24)10-12-23/h1-8,13,16,20,24H,9-12,14-15H2
• InChIKey: CEESYBSPSKLGAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: 3-(3-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
• 别名: {1-[3-(3-chlorophenyl)-3-phenylpropanoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4995003
• LogD (pH = 7.4): 3.4995003
• Log P: 3.4995003
• 摩尔折射率: 101.5729 cm^3
• 极化性: 39.45216 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.17
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5