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

• ChemBase编号: 569055
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(17-6-3-5-16(13-17)18-21-8-9-22-18)24-12-4-7-20(26,15-24)14-23-10-1-2-11-23/h3,5-6,8-9,13,26H,1-2,4,7,10-12,14-15H2,(H,21,22)
• InChIKey: XIASKXHZIAIUQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6849108
• LogD (pH = 7.4): -0.621896
• Log P: 1.3012117
• 摩尔折射率: 111.9394 cm^3
• 极化性: 39.34169 Å^3
• 极化表面积: 72.46 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: 0.88
• LOG S: -2.54
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4