3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3,5-dimethylbenzoyl)piperidine

• ChemBase编号: 624592
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2cc(cc(c2)C)C)CCC1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O/c1-15-10-16(2)12-19(11-15)21(25)24-8-3-4-18(14-24)20-22-7-9-23(20)13-17-5-6-17/h7,9-12,17-18H,3-6,8,13-14H2,1-2H3
• InChIKey: VPAJKTBEHICXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3,5-dimethylbenzoyl)piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(3,5-dimethylbenzoyl)piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(3,5-dimethylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0659013
• LogD (pH = 7.4): 3.7037554
• Log P: 3.7325387
• 摩尔折射率: 100.8886 cm^3
• 极化性: 38.13191 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.75
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4