3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-ethoxybenzoyl)piperidine

• ChemBase编号: 315733
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(OCC)ccc2)CCC1
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O2/c1-2-26-19-7-3-5-17(13-19)21(25)24-11-4-6-18(15-24)20-22-10-12-23(20)14-16-8-9-16/h3,5,7,10,12-13,16,18H,2,4,6,8-9,11,14-15H2,1H3
• InChIKey: YPLHRSBJLZLPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-ethoxybenzoyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(3-ethoxybenzoyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-ethoxybenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2381954
• LogD (pH = 7.4): 2.8760493
• Log P: 2.9048326
• 摩尔折射率: 102.018 cm^3
• 极化性: 38.960968 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6