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

• ChemBase编号: 584768
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C23H31N3O2/c1-28-21-9-3-5-18(15-21)10-11-22(27)25-13-4-8-20(17-25)23-24-12-14-26(23)16-19-6-2-7-19/h3,5,9,12,14-15,19-20H,2,4,6-8,10-11,13,16-17H2,1H3
• InChIKey: CZKPZPSVAKFBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(3-methoxyphenyl)propan-1-one
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(3-methoxyphenyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.750688
• LogD (pH = 7.4): 3.3885438
• Log P: 3.4173274
• 摩尔折射率: 110.5228 cm^3
• 极化性: 42.86187 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.99
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7