4-(1H-imidazol-1-ylmethyl)-1-[2-(pyrrolidin-3-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 466734
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C20H26N4O2/c25-19(18-4-2-1-3-17(18)16-5-8-21-13-16)24-10-6-20(26,7-11-24)14-23-12-9-22-15-23/h1-4,9,12,15-16,21,26H,5-8,10-11,13-14H2
• InChIKey: WKTXUTQQEWSAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-[2-(pyrrolidin-3-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-[2-(pyrrolidin-3-yl)benzoyl]piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[2-(3-pyrrolidinyl)benzoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6064966
• LogD (pH = 7.4): -2.777414
• Log P: 0.15844344
• 摩尔折射率: 101.2272 cm^3
• 极化性: 38.515842 Å^3
• 极化表面积: 70.39 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: 2
• Log P: -0.7
• LOG S: -2.5
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4