3-{4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenol

• ChemBase编号: 552317
• 分子式: C20H20N2OS
• 平均质量: 336.4506
• 单一同位素质量: 336.12963427
• SMILES: N1(CC(c2cc(c3cc(O)ccc3)ncc2)CC1)Cc1cscc1
• Canonical SMILES: Oc1cccc(c1)c1nccc(c1)C1CCN(C1)Cc1cscc1
• InChI: InChI=1S/C20H20N2OS/c23-19-3-1-2-17(10-19)20-11-16(4-7-21-20)18-5-8-22(13-18)12-15-6-9-24-14-15/h1-4,6-7,9-11,14,18,23H,5,8,12-13H2
• InChIKey: QKFWXWWISTWKHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenol
• IUPAC传统名: 3-{4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenol
• 别名: 3-{4-[1-(3-thienylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.815158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74420166
• LogD (pH = 7.4): 2.162235
• Log P: 3.5098991
• 摩尔折射率: 98.4023 cm^3
• 极化性: 39.182896 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.43
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4