{1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 754134
• 分子式: C17H21NO3S2
• 平均质量: 351.48354
• 单一同位素质量: 351.09628554
• SMILES: c1(C(=O)N2CCC(C(c3sccc3)O)CC2)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C17H21NO3S2/c1-21-11-13-4-5-15(23-13)17(20)18-8-6-12(7-9-18)16(19)14-3-2-10-22-14/h2-5,10,12,16,19H,6-9,11H2,1H3
• InChIKey: VTVSPUSGEDHKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[5-(methoxymethyl)thiophene-2-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: (1-{[5-(methoxymethyl)-2-thienyl]carbonyl}piperidin-4-yl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6681178
• LogD (pH = 7.4): 2.6681175
• Log P: 2.6681178
• 摩尔折射率: 92.8859 cm^3
• 极化性: 35.44337 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.2
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5