4-(1H-imidazol-1-ylmethyl)-1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-ol

• ChemBase编号: 672443
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C18H23N3O3S/c22-17(16-4-3-15(25-16)14-2-1-11-24-14)21-8-5-18(23,6-9-21)12-20-10-7-19-13-20/h3-4,7,10,13-14,23H,1-2,5-6,8-9,11-12H2
• InChIKey: LZNMREDYKMLDEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27638718
• LogD (pH = 7.4): 0.74087816
• Log P: 0.8066555
• 摩尔折射率: 95.9365 cm^3
• 极化性: 36.48971 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.26
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4