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

• ChemBase编号: 863198
• 分子式: C18H23NOS
• 平均质量: 301.44632
• 单一同位素质量: 301.15003536
• SMILES: s1c(ccc1C)CN1CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H23NOS/c1-14-5-6-18(21-14)12-19-8-7-16(11-19)9-15-3-2-4-17(10-15)13-20/h2-6,10,16,20H,7-9,11-13H2,1H3
• InChIKey: PXEZEKYAXLVEDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043494
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.60663074
• LogD (pH = 7.4): 1.6047632
• Log P: 4.055178
• 摩尔折射率: 90.0714 cm^3
• 极化性: 34.56431 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.1
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5