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

• ChemBase编号: 505861
• 分子式: C20H24ClN3O
• 平均质量: 357.87706
• 单一同位素质量: 357.16079008
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Cc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H24ClN3O/c21-18-6-2-1-4-16(18)12-19(25)23-10-3-5-17(14-23)20-22-9-11-24(20)13-15-7-8-15/h1-2,4,6,9,11,15,17H,3,5,7-8,10,12-14H2
• InChIKey: VYJMECJAJBXDTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6232667
• LogD (pH = 7.4): 3.2611225
• Log P: 3.289906
• 摩尔折射率: 99.6624 cm^3
• 极化性: 38.527462 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: 3.12
• LOG S: -4.47
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5