1-(3-{2-[4-(hydroxymethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase编号: 714661
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)CCn2cccc2)CC(c2cc(ncc2)c2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)c1nccc(c1)C1CCN(C1)C(=O)CCn1cccc1
• InChI: InChI=1S/C23H25N3O2/c27-17-18-3-5-19(6-4-18)22-15-20(7-10-24-22)21-8-14-26(16-21)23(28)9-13-25-11-1-2-12-25/h1-7,10-12,15,21,27H,8-9,13-14,16-17H2
• InChIKey: HMQDSRKMTNCBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[4-(hydroxymethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 1-(3-{2-[4-(hydroxymethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)-3-(pyrrol-1-yl)propan-1-one
• 别名: [4-(4-{1-[3-(1H-pyrrol-1-yl)propanoyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.948325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.555509
• LogD (pH = 7.4): 2.5844564
• Log P: 2.5848393
• 摩尔折射率: 109.6439 cm^3
• 极化性: 43.528065 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6