[4-(4-{1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]methanol

• ChemBase编号: 338564
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: N1(CC(c2cc(ncc2)c2ccc(cc2)CO)CC1)Cc1ncc(cc1)CC
• Canonical SMILES: OCc1ccc(cc1)c1nccc(c1)C1CCN(C1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C24H27N3O/c1-2-18-5-8-23(26-14-18)16-27-12-10-22(15-27)21-9-11-25-24(13-21)20-6-3-19(17-28)4-7-20/h3-9,11,13-14,22,28H,2,10,12,15-17H2,1H3
• InChIKey: INXMLBDPOWMUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(4-{1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]methanol
• IUPAC传统名: [4-(4-{1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]methanol
• 别名: [4-(4-{1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}pyridin-2-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.948576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9532958
• LogD (pH = 7.4): 2.7543433
• Log P: 3.68906
• 摩尔折射率: 113.0946 cm^3
• 极化性: 45.137447 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -2.4
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6