4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2-methoxy-5-methylbenzoyl)piperidine

• ChemBase编号: 588903
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC(CC1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C21H27N3O2/c1-15-3-6-19(26-2)18(13-15)21(25)23-10-7-17(8-11-23)20-22-9-12-24(20)14-16-4-5-16/h3,6,9,12-13,16-17H,4-5,7-8,10-11,14H2,1-2H3
• InChIKey: FVTIKIDDBRLGBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2-methoxy-5-methylbenzoyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(2-methoxy-5-methylbenzoyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(2-methoxy-5-methylbenzoyl)piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2251863
• LogD (pH = 7.4): 2.875021
• Log P: 2.9055386
• 摩尔折射率: 102.4646 cm^3
• 极化性: 38.88596 Å^3
• 极化表面积: 47.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.67
• 极化表面积: 47.36 Å^2