1-[1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 371186
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: c1(C(=O)N2CCC(N3CCC(CC3)O)CC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCC(CC1)N1CCC(CC1)O)C
• InChI: InChI=1S/C17H26N2O3S/c1-12-11-15(22-2)16(23-12)17(21)19-7-3-13(4-8-19)18-9-5-14(20)6-10-18/h11,13-14,20H,3-10H2,1-2H3
• InChIKey: MIOQOVRKPNNJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-(3-methoxy-5-methylthiophene-2-carbonyl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1748245
• LogD (pH = 7.4): -0.57330096
• Log P: 1.0171748
• 摩尔折射率: 92.5146 cm^3
• 极化性: 35.24243 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3