N-{4-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]phenyl}acetamide

• ChemBase编号: 724209
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C22H29N3O/c1-17(26)23-21-12-8-19(9-13-21)16-25-14-4-5-22(25)20-10-6-18(7-11-20)15-24(2)3/h6-13,22H,4-5,14-16H2,1-3H3,(H,23,26)
• InChIKey: CWUNCMNNGLRRMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]phenyl}acetamide
• 别名: N-{4-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0339162
• LogD (pH = 7.4): 0.18001044
• Log P: 3.2837875
• 摩尔折射率: 109.8302 cm^3
• 极化性: 41.888462 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.68
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6