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

• ChemBase编号: 409127
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(C(=O)NCC2CN(C3CCN(CC3)C)CC2)c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)NCC1CCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C19H29N3O3/c1-21-8-6-15(7-9-21)22-10-5-14(13-22)12-20-19(24)17-4-3-16(25-2)11-18(17)23/h3-4,11,14-15,23H,5-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: ZCMBDWXSALYGOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.107571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6215498
• LogD (pH = 7.4): -0.8241651
• Log P: 0.024089156
• 摩尔折射率: 99.4976 cm^3
• 极化性: 38.13844 Å^3
• 极化表面积: 65.04 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: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5