[3-ethyl-1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 718807
• 分子式: C15H23NO3S
• 平均质量: 297.41302
• 单一同位素质量: 297.1398646
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CC)c(cc(s1)C)OC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1sc(cc1OC)C
• InChI: InChI=1S/C15H23NO3S/c1-4-15(10-17)6-5-7-16(9-15)14(18)13-12(19-3)8-11(2)20-13/h8,17H,4-7,9-10H2,1-3H3
• InChIKey: WHKDBHPNJYZSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-ethyl-1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-ethyl-1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidin-3-yl]methanol
• 别名: {3-ethyl-1-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4294465
• LogD (pH = 7.4): 2.4294465
• Log P: 2.4294465
• 摩尔折射率: 80.7266 cm^3
• 极化性: 30.763596 Å^3
• 极化表面积: 49.77 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: 2.35
• LOG S: -3.38
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4