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

• ChemBase编号: 472340
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2ccc(cc2)O)CC1)CC1CC1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O2/c25-19-6-3-16(4-7-19)5-8-20(26)23-12-9-18(10-13-23)21-22-11-14-24(21)15-17-1-2-17/h3-4,6-7,11,14,17-18,25H,1-2,5,8-10,12-13,15H2
• InChIKey: GZOQFWRQUNCQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(4-hydroxyphenyl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(4-hydroxyphenyl)propan-1-one
• 别名: 4-(3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-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): 1.9905623
• LogD (pH = 7.4): 2.6370647
• Log P: 2.670957
• 摩尔折射率: 101.5935 cm^3
• 极化性: 39.106396 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: 2.26
• LOG S: -3.13
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6