3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 824637
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(C(=O)N2CC(Cc3cc4c(OCO4)cc3)(CCC2)C)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-19(11-14-4-5-15-16(10-14)25-13-24-15)6-3-8-22(12-19)18(23)17-20-7-9-21(17)2/h4-5,7,9-10H,3,6,8,11-13H2,1-2H3
• InChIKey: GNFLTKHJXJSULV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-(1-methylimidazole-2-carbonyl)piperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(1-methyl-1H-imidazol-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.547291
• LogD (pH = 7.4): 2.5489144
• Log P: 2.5489352
• 摩尔折射率: 93.7331 cm^3
• 极化性: 35.981804 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -5.09
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3