N-[4-(hydroxymethyl)phenyl]-4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 515555
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(Cc2ccc(C(=O)Nc3ccc(cc3)CO)cc2)[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1Cc1ccc(cc1)C(=O)Nc1ccc(cc1)CO
• InChI: InChI=1S/C21H26N2O3/c1-26-15-20-3-2-12-23(20)13-16-4-8-18(9-5-16)21(25)22-19-10-6-17(14-24)7-11-19/h4-11,20,24H,2-3,12-15H2,1H3,(H,22,25)/t20-/m1/s1
• InChIKey: XNTTYOOHGGNIEN-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(hydroxymethyl)phenyl]-4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-[4-(hydroxymethyl)phenyl]-4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide
• 别名: N-[4-(hydroxymethyl)phenyl]-4-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.022369
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49645746
• LogD (pH = 7.4): 1.1358413
• Log P: 2.6577666
• 摩尔折射率: 105.2048 cm^3
• 极化性: 39.76754 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.54
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7