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

• ChemBase编号: 846877
• 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)COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H27N3O2/c1-16-4-2-6-19(12-16)26-15-20(25)23-10-3-5-18(14-23)21-22-9-11-24(21)13-17-7-8-17/h2,4,6,9,11-12,17-18H,3,5,7-8,10,13-15H2,1H3
• InChIKey: RNBSCJNPZPLGCZ-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-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(3-methylphenoxy)ethanone
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3-methylphenoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.580109
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2152073
• LogD (pH = 7.4): 2.8530629
• Log P: 2.8818464
• 摩尔折射率: 101.139 cm^3
• 极化性: 39.10318 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: 2.62
• LOG S: -4.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6