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

• ChemBase编号: 413885
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1n(ccn1)C
• Canonical SMILES: O=C1CCC(CN1Cc1nccn1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O3/c1-19(10-14-3-4-15-16(9-14)25-13-24-15)6-5-18(23)22(12-19)11-17-20-7-8-21(17)2/h3-4,7-9H,5-6,10-13H2,1-2H3
• InChIKey: RQBVZAWPOXORID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3873428
• LogD (pH = 7.4): 1.9183903
• Log P: 1.9360608
• 摩尔折射率: 92.8793 cm^3
• 极化性: 36.18209 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: 2.39
• LOG S: -4.55
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4