{1-[(1-methyl-1H-indol-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 657873
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: n1(c2c(cc1)cc(CN1CCC(C(c3sccc3)O)CC1)cc2)C
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C20H24N2OS/c1-21-9-6-17-13-15(4-5-18(17)21)14-22-10-7-16(8-11-22)20(23)19-3-2-12-24-19/h2-6,9,12-13,16,20,23H,7-8,10-11,14H2,1H3
• InChIKey: VDZILAYETSUTRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-methyl-1H-indol-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[(1-methylindol-5-yl)methyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: {1-[(1-methyl-1H-indol-5-yl)methyl]piperidin-4-yl}(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.8167715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7955764
• LogD (pH = 7.4): 2.5370817
• Log P: 3.7128625
• 摩尔折射率: 100.2989 cm^3
• 极化性: 39.866936 Å^3
• 极化表面积: 28.4 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: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.45
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 4