1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 606345
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C21H27N3O2/c1-23(13-18-6-9-22-10-7-18)15-21(26)24-11-8-20(14-24)12-17-2-4-19(16-25)5-3-17/h2-7,9-10,20,25H,8,11-16H2,1H3
• InChIKey: KOJQLNVOYMHHPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: [4-({1-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025652712
• LogD (pH = 7.4): 1.2881925
• Log P: 1.3971561
• 摩尔折射率: 103.6685 cm^3
• 极化性: 40.057476 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.59
• LOG S: -1.83
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7