1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(4-hydroxyphenyl)propan-1-one

• ChemBase编号: 327364
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2ccc(cc2)O)CC1)CC1CCC1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H29N3O2/c26-20-7-4-17(5-8-20)6-9-21(27)24-13-10-19(11-14-24)22-23-12-15-25(22)16-18-2-1-3-18/h4-5,7-8,12,15,18-19,26H,1-3,6,9-11,13-14,16H2
• InChIKey: XBLCXAUBYBEZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-(3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-oxopropyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.435131
• LogD (pH = 7.4): 3.0816333
• Log P: 3.115526
• 摩尔折射率: 106.1945 cm^3
• 极化性: 40.947918 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.71
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6