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

• ChemBase编号: 711999
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)COc2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C20H24ClN3O2/c21-17-4-1-5-18(11-17)26-14-19(25)23-9-2-3-16(13-23)20-22-8-10-24(20)12-15-6-7-15/h1,4-5,8,10-11,15-16H,2-3,6-7,9,12-14H2
• InChIKey: ICEHEEYLRGJOQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.580076
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3058305
• LogD (pH = 7.4): 2.943686
• Log P: 2.9724698
• 摩尔折射率: 100.9026 cm^3
• 极化性: 39.22112 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: 2.99
• LOG S: -4.48
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6