2-hydroxy-5-methyl-N-{[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 829319
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(C(=O)NCC2CN(C3CCN(CC3)C)CC2)c(ccc(c1)C)O
• Canonical SMILES: CN1CCC(CC1)N1CCC(C1)CNC(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C19H29N3O2/c1-14-3-4-18(23)17(11-14)19(24)20-12-15-5-10-22(13-15)16-6-8-21(2)9-7-16/h3-4,11,15-16,23H,5-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: CEZNXUDEGVHHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-methyl-N-{[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-hydroxy-5-methyl-N-{[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 2-hydroxy-5-methyl-N-{[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.509387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0393515
• LogD (pH = 7.4): -0.45007348
• Log P: 0.6969488
• 摩尔折射率: 98.0756 cm^3
• 极化性: 37.381954 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.33
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4