1-{5-[1-(1-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidin-4-ol

• ChemBase编号: 585079
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: C(=O)(N1C(c2sc(C(=O)N3CCC(CC3)O)cc2)CCC1)c1n(ccn1)C
• Canonical SMILES: OC1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1C(=O)c1nccn1C
• InChI: InChI=1S/C19H24N4O3S/c1-21-12-8-20-17(21)19(26)23-9-2-3-14(23)15-4-5-16(27-15)18(25)22-10-6-13(24)7-11-22/h4-5,8,12-14,24H,2-3,6-7,9-11H2,1H3
• InChIKey: HYVBAWKDLPEXMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-(1-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidin-4-ol
• IUPAC传统名: 1-{5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}piperidin-4-ol
• 别名: 1-[(5-{1-[(1-methyl-1H-imidazol-2-yl)carbonyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60378385
• LogD (pH = 7.4): 0.6053792
• Log P: 0.6053996
• 摩尔折射率: 103.3524 cm^3
• 极化性: 38.668636 Å^3
• 极化表面积: 78.67 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: -1.03
• LOG S: -2.46
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3