4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-ethoxybenzoyl)piperidine

• ChemBase编号: 465421
• 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)c2cc(OCC)ccc2)CC1)CC1CC1
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O2/c1-2-26-19-5-3-4-18(14-19)21(25)23-11-8-17(9-12-23)20-22-10-13-24(20)15-16-6-7-16/h3-5,10,13-14,16-17H,2,6-9,11-12,15H2,1H3
• InChIKey: OUPRICUMNYOFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3-ethoxybenzoyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(3-ethoxybenzoyl)piperidine
• 别名: 4-[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): 2.068573
• LogD (pH = 7.4): 2.7184076
• Log P: 2.7489252
• 摩尔折射率: 102.172 cm^3
• 极化性: 38.961063 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: 2.57
• LOG S: -3.97
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6