3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(4-methoxy-3-methylbenzoyl)piperidine

• ChemBase编号: 817278
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2cc(c(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H29N3O2/c1-16-13-18(8-9-20(16)27-2)22(26)25-11-4-7-19(15-25)21-23-10-12-24(21)14-17-5-3-6-17/h8-10,12-13,17,19H,3-7,11,14-15H2,1-2H3
• InChIKey: DALWQGHVLQJCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(4-methoxy-3-methylbenzoyl)piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(4-methoxy-3-methylbenzoyl)piperidine
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(4-methoxy-3-methylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8393774
• LogD (pH = 7.4): 3.4772313
• Log P: 3.5060148
• 摩尔折射率: 106.9116 cm^3
• 极化性: 40.72565 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.5
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5