1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 334874
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(c(ncc1)C)CC(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cn1ccnc1C
• InChI: InChI=1S/C20H25N3O3/c1-15-21-7-9-22(15)12-19(24)23-8-3-6-20(2,13-23)11-16-4-5-17-18(10-16)26-14-25-17/h4-5,7,9-10H,3,6,8,11-14H2,1-2H3
• InChIKey: CZGQQNDORZNGFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-(2-methylimidazol-1-yl)ethanone
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(2-methyl-1H-imidazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1115242
• LogD (pH = 7.4): 1.8964642
• Log P: 2.1148553
• 摩尔折射率: 97.525 cm^3
• 极化性: 38.02406 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -5.6
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4