1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2-methoxyphenyl)ethan-1-one

• ChemBase编号: 378244
• 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)Cc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O2/c1-26-19-7-3-2-5-17(19)13-20(25)23-11-4-6-18(15-23)21-22-10-12-24(21)14-16-8-9-16/h2-3,5,7,10,12,16,18H,4,6,8-9,11,13-15H2,1H3
• InChIKey: SXCLEYUYXIYKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(2-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(2-methoxyphenyl)ethanone
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(2-methoxyphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8615508
• LogD (pH = 7.4): 2.4994063
• Log P: 2.5281901
• 摩尔折射率: 101.3208 cm^3
• 极化性: 39.17705 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: 2.44
• LOG S: -3.86
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6