3-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-[3-(hydroxymethyl)phenyl]benzamide

• ChemBase编号: 399424
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(Nc1cc(CO)ccc1)c1cc(CN2CC(CC2)N(C)C)ccc1
• Canonical SMILES: OCc1cccc(c1)NC(=O)c1cccc(c1)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C21H27N3O2/c1-23(2)20-9-10-24(14-20)13-16-5-3-7-18(11-16)21(26)22-19-8-4-6-17(12-19)15-25/h3-8,11-12,20,25H,9-10,13-15H2,1-2H3,(H,22,26)
• InChIKey: LIPORHLTLPKIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-[3-(hydroxymethyl)phenyl]benzamide
• IUPAC传统名: 3-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-[3-(hydroxymethyl)phenyl]benzamide
• 别名: 3-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-[3-(hydroxymethyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.909094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2339619
• LogD (pH = 7.4): 0.12384352
• Log P: 2.206024
• 摩尔折射率: 107.5358 cm^3
• 极化性: 40.612045 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 1.78
• LOG S: -3.29
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6