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

• ChemBase编号: 700187
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C22H30N4O2/c27-21(20-3-1-2-19(15-20)14-18-4-8-23-9-5-18)26-11-6-22(28,7-12-26)16-25-13-10-24-17-25/h1-3,10,13,15,17-18,23,28H,4-9,11-12,14,16H2
• InChIKey: CXRKPINMJLZONK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251633
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7922077
• LogD (pH = 7.4): -1.8708063
• Log P: 0.969627
• 摩尔折射率: 110.5062 cm^3
• 极化性: 42.19708 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.46
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5