N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(methylamino)benzamide

• ChemBase编号: 389634
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)NCC2CN(Cc3cc(O)ccc3)CC2)c(NC)cccc1
• Canonical SMILES: CNc1ccccc1C(=O)NCC1CCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H25N3O2/c1-21-19-8-3-2-7-18(19)20(25)22-12-16-9-10-23(14-16)13-15-5-4-6-17(24)11-15/h2-8,11,16,21,24H,9-10,12-14H2,1H3,(H,22,25)
• InChIKey: FOLBDIARMWVFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(methylamino)benzamide
• IUPAC传统名: N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(methylamino)benzamide
• 别名: N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}-2-(methylamino)benzamide

理论计算性质

JChem

• Acid pKa: 9.478231
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1630837
• LogD (pH = 7.4): 1.590341
• Log P: 2.4198384
• 摩尔折射率: 102.3897 cm^3
• 极化性: 38.18603 Å^3
• 极化表面积: 64.6 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: 3
• Log P: 2.48
• LOG S: -3.21
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6