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

• ChemBase编号: 681123
• 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)Cc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O/c1-16-4-2-5-18(12-16)13-20(25)23-10-3-6-19(15-23)21-22-9-11-24(21)14-17-7-8-17/h2,4-5,9,11-12,17,19H,3,6-8,10,13-15H2,1H3
• InChIKey: GXWZSOQTWQUWIW-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-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(3-methylphenyl)ethanone
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3-methylphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5326433
• LogD (pH = 7.4): 3.170499
• Log P: 3.1992826
• 摩尔折射率: 99.8988 cm^3
• 极化性: 38.42837 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.21
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5