1-[4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 416114
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C2CCN(C(=O)C(C)C)CC2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C21H32N2O2/c1-16(2)21(25)22-11-8-20(9-12-22)23-10-7-19(14-23)13-17-3-5-18(15-24)6-4-17/h3-6,16,19-20,24H,7-15H2,1-2H3
• InChIKey: BUHULSIUKWYWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[4-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: (4-{[1-(1-isobutyryl-4-piperidinyl)-3-pyrrolidinyl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.051082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1843368
• LogD (pH = 7.4): -0.22233486
• Log P: 2.2691853
• 摩尔折射率: 102.4363 cm^3
• 极化性: 39.769855 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: 2.48
• LOG S: -3.83
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5