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

• ChemBase编号: 403704
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C2CN(C(=O)CCc3cc(OC)ccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O3/c1-26-14-13-23-12-10-22-21(23)18-6-4-11-24(16-18)20(25)9-8-17-5-3-7-19(15-17)27-2/h3,5,7,10,12,15,18H,4,6,8-9,11,13-14,16H2,1-2H3
• InChIKey: HYBJMLKXSDZHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(3-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}-3-(3-methoxyphenyl)propan-1-one
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[3-(3-methoxyphenyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4866012
• LogD (pH = 7.4): 2.117385
• Log P: 2.145206
• 摩尔折射率: 105.0233 cm^3
• 极化性: 40.60222 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.68
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8