4-cyano-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 551379
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(Cc2cc(O)ccc2)CC(CNC(=O)c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)NCC1CCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H21N3O2/c21-11-15-4-6-18(7-5-15)20(25)22-12-17-8-9-23(14-17)13-16-2-1-3-19(24)10-16/h1-7,10,17,24H,8-9,12-14H2,(H,22,25)
• InChIKey: BSUFUMMDKPAHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-cyano-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 4-cyano-N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• 极化性: 37.031525 Å^3
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.475145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41055375
• LogD (pH = 7.4): 1.3451489
• Log P: 2.1585543
• 摩尔折射率: 97.9175 cm^3

Provided by Chembridge

• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.73