1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one

• ChemBase编号: 344628
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CN(C2CCN(CC2)C)C)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-22-9-7-20(8-10-22)23(2)15-21(26)24-11-6-18(14-24)12-17-4-3-5-19(13-17)16-25/h3-5,13,18,20,25H,6-12,14-16H2,1-2H3
• InChIKey: DXJGBSHSBCBFKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethan-1-one
• IUPAC传统名: 1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[methyl(1-methylpiperidin-4-yl)amino]ethanone
• 别名: [3-({1-[N-methyl-N-(1-methylpiperidin-4-yl)glycyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3939202
• LogD (pH = 7.4): -1.0257955
• Log P: 0.9171616
• 摩尔折射率: 106.6639 cm^3
• 极化性: 41.37208 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.19
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6